Molecular dynamic studies of Gold nanoparticles in a dental material TEGDMA

Molecular dynamic studies of Gold nanoparticles in a dental material TEGDMA | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Molecular dynamic studies of Gold nanoparticles in a dental material TEGDMA Amruth B N, Somashekarappa H, Maurya M, Nandaprakash M B, Somashekar R This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5295847/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 21 Dec, 2024 Read the published version in Journal of Molecular Modeling → Version 1 posted 4 You are reading this latest preprint version Abstract This study investigates the effect of gold (Au) nanoparticles on the physical and chemical properties of triethylene glycol dimethacrylate (TEGDMA) through molecular dynamics simulations. Gold nanoparticles were incorporated into TEGDMA at varying concentrations (0%, 3%, 4%, and 5%) to analyze their influence on key parameters such as cohesive energy, lattice energy, viscosity, surface tension, density, specific heat, and optical properties (UV-Vis and IR spectra). The results showed that 3% Au nanoparticles optimized the mechanical strength, density, and viscosity, while 4% Au exhibited the highest specific heat and uniform distribution of nanoparticles. Beyond 4%, the properties began to deteriorate, likely due to aggregation and void formation in the matrix. Phonon and UV-Vis spectra revealed enhanced vibrational and optical properties with increased Au concentration. Some of these results are compared with reported experimental values which do justify the computation carried out here. These findings demonstrate the potential for Au-doped TEGDMA in dental and biomaterial applications, offering improved mechanical and thermal performance. Functional data analysis of the computed parameters with concentratons of Au in TEGDMA is reported here. This study also opens pathways for further research into nanoparticle integration in composite materials for enhanced industrial use. TEGDMA Au Molecular Dynamics Bulk and Youngs moduli Figures Figure 1 Figure 2 Figure 3 Figure 4 Figure 5 Introduction Infiltration of impurity material in TEGDMA does change physical and chemical properties [ 1 – 3 ]. Nanoparticles effect on dental materials like bisgma/TEGDMA has been investigated using Molecular dynamics techniques. Various nanoparticles effect on dental materials using MD method has been reported [ 4 – 7 ]. Triethylene glycol dimethacrylate (TEGDMA) is a widely used monomer in dental composites due to its favourable properties, such as good mechanical strength and cross-linking ability. However, TEGDMA alone can exhibit limitations like polymerization shrinkage and susceptibility to wear. To enhance these properties, the incorporation of nanoparticles (NPs) has been explored extensively in recent years. Various types of nanoparticles, including zinc oxide (ZnO), silicon (Si), silver (Ag), and gold (Au), have been integrated into TEGDMA matrices to improve its mechanical, thermal, and biological properties. ZnO nanoparticles, for example, are known for their excellent antibacterial and UV-blocking properties, making them suitable for dental applications. When incorporated into TEGDMA, ZnO NPs enhance the composite's hardness and wear resistance, contributing to a more durable dental material. Studies have also shown that the combination of ZnO and Ag nanoparticles can further amplify these effects due to their synergistic antibacterial activities [ 8 ]. Similarly, the addition of silicon nanoparticles has been reported to improve the thermal stability and mechanical strength of TEGDMA-based composites. The integration of silver nanoparticles, known for their antimicrobial properties, not only enhances the composite’s resistance to bacterial colonization but also contributes to its overall mechanical strength. Gold nanoparticles, with their unique optical and electronic properties, have recently gained attention in biomedical applications. In the context of TEGDMA, gold nanoparticles can improve the material's biocompatibility and mechanical properties. The precise control of nanoparticle concentration is crucial, as varying the Au content can significantly impact the composite's properties. For instance, the addition of 3%, 4%, and 5% Au nanoparticles to TEGDMA may lead to variations in hardness, viscosity, and other mechanical attributes, which are critical for its performance in dental restorations [ 9 ]. Silica nanoparticles in TEGDMA/bisgma have been studied using MD to ascertain the changes in mechanical behaviour of dental materials [ 8 ]. This study aims to conduct a detailed Molecular Dynamics (MD) analysis to understand the effects of different concentrations of Au nanoparticles (0%, 3%, 4%, and 5%) on the properties of TEGDMA. The outcomes will provide valuable insights into optimizing the formulation of TEGDMA-based composites for enhanced dental applications. Materials Methods Chemical structure of TEGDMA from PubChem [ 9 ] with SMILES as an input to generate 1) to generate SMILES for 1% ,3% and 4% of Au in TEGDMA and 2) to generate .pdb file using python program. For gold percentage calculation in TEGDMA, we start with SMILES: CC(= C)C(= O)OCCOCCOCCOC(= O)C(= C)C, with 12 carbon, 14 hydrogen and 6 oxygen atoms, MW is 254g/mol. For 1%, 2% and 3% we have only one gold atom after rounding to the nearest whole number in the calculation :0.01×(254 + n×197) = n×197 which implies n = 0.013. We cannot have fraction of an atom for 1%. Rounding to nearest number, we have 1 gold atom for 3%, 2 gold atoms for 4% and 3 gold atoms for 5% in TEGDMA. Corresponding smiles are 3%: CC(= C)C(= O)OCCOCCOCCOC(= O)C(= C)C.Au, 4%:CC(= C)C(= O) OCCOCCOCCOC(= O)C(= C)C.Au.Au and 5%: CC(= C)C(= O)OCCOCCOCCOC(= O)C(= C)C.Au.Au.Au. With these as input to following python program we generate .pdb file necessary for further calculations. from rdkit import Chem from rdkit.Chem import AllChem Smiles = "CC(= C)C(= O)OCCOCCOCCOC(= O)C(= C)C.[Au]" mol = Chem.MolFromSmiles(smiles) mol = Chem.AddHs(mol) AllChem.EmbedMolecule(mol, AllChem.ETKDG()) AllChem.UFFOptimizeMolecule(mol) pdb_block = Chem.MolToPDBBlock(mol) from rdkit.Geometry import Point3D gold = Chem.MolFromSmiles("[Au]") gold = Chem.AddHs(gold) combined = Chem.CombineMols(mol, gold) conf = combined.GetConformer() gold_idx = combined.GetNumAtoms() − 1 # Index of the gold atom conf.SetAtomPosition(gold_idx, Point3D(5.0, 5.0, 5.0)) box = """ CRYST1 10.000 10.000 10.000 90.00 90.00 90.00 P 1 1 "" pdb_block_combined = Chem.MolToPDBBlock(combined) pdb_file_content = box + pdb_block file_path = "molecule.pdb" with open(file_path, "w") as file : file.write(pdb_file_content) print(f"PDB file saved to {file_path}") Using Visual Molecular Dynamics (VMD) [ 10 ] with .pdb file as an input and using “Tkconsole” option, we generate lammps input data file for further use in computation. Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) [ 11 ] is a molecular dynamics program with input file written according to once interest we can compute several parameters like viscosity, surface tension, cohesive energy, degree of conversion and glass transition temperature of all the samples like pure TEGDMA, 3% Au in TEGDMA, 4% Au in TEGDMA and 5% of Au in TEGDMA. For further computation of physical parameters for all the samples, we have used the General Utility Lattice program (GULP) [ 12 ]. Simulation of UV-Vis and IR were carried out for all the samples using WebMO online program[ 13 ]. Results and Discussions Computed parameters results are discussed in a logical flow that builds on the importance of Au in TEGDMA in the following Table 1 along with description. Table 1 Physical parameters of TEGDMA with varied percentage of Au. Physical parameter 0% of Au in TEGDMA 3% of Au in TEGDMA 4% of Au in TEGDMA 5% of Au in TEGDMA Cohesive energy (eV) -0.024(T = 219K) -0.047(T = 272K) -0.045(T = 233K) -0.022(T = 335K) Lattice energy (eV) -0.80 -0.90 -3.58 -3.59 Electronegativity (eV) 6.43 6.39 6.39 6.39 Density(kg/m 3 ) 5.0 9.0 4.0 4.0 Viscosity((Pa.s)T = 300K 3.14E-8 8.39E-10 7.55E-8 2.41E-9 Surface Tension(N/m) T = 300K 0.0039 0.004 0.0013 0.0001 Specific heat(Cv in J/mol-K) 298.7 338.9 382.8 362.5 Degree of conversion 97.62% 97.64% 97.72% 97.77% Dipole moment (Debye) 0.82 2.95 4.99 2.95 Youngs (voigt) Modulus (Ga.P) 0.0027 0.0008 0.0003 0.0035 S-wave vel km/s P-wave vel km/s 2.156 2.877 0.339 0.676 0.286 0.558 0.462 0.847 IR (cm-1) peak position 1287.7 1249.5 2664.0 1249.6 UV-Vis in nm (peak) 129.8 262.6 343.0 273.9 Self-energy(eV) -0.80 -0.78 -3.13 -3.13 Cohesive Energy which reflects the fundamental stability and strength of intermolecular forces in the system, shows an increase in the values upto 4% of Au and then decreases with 5% of Au which may the result of aggregation and creation of voids. Lattice Energy, s how how the gold nanoparticle incorporation affects the internal structure and thermodynamic stability of the material. From the Table 1 , it is observed that at low concentrations of Au, TEGDMA has a base line density. With 3% of Au, density of 9 kg/m 3 indicate a more uniform distribution of the Au nanoparticles. With 4 and 5% of Au, it decreases which may be due to nanoparticle aggregation or clustering by creating less dense regions. Also, there is disruption of polymer matrix with creation of voids and interfacials. Viscosity and Surface Tension values, wherein t hese parameters demonstrate the impact of Au on the fluidity and interfacial properties of TEGDMA, which are essential for understanding how the material behaves in coatings, composites, or biomaterials. Specific Heat and Zero-Point Energy computed parameters, which are thermal properties do highlights how gold nanoparticles influence energy storage and transfer, crucial for thermal management applications. Degree of Conversion simulation measures the percentage of monomer units that have converted into polymer chains. This increases with increase in % of Au. Dipole Moment value in Debye given in Table 1 provides insight into the molecular polarity, impacting the material's interaction with electromagnetic fields and solvents, making it essential for electrical or optical applications. Moduli (Mechanical Properties) (e.g., Bulk, Young’s moduli) show how the mechanical strength and flexibility of TEGDMA change with gold nanoparticle loading, which is critical for its use in dental composites or biomedical applications. Spatial variations of Youngs, Bulk, Linear moduli and Poisson are computed using ELATE online program [ 14 ] and are shown in Fig. 1 . Bulk modulus has been computed using elastic constants with Voigt averaging procedure and are given in Table 1 . Even though magnitude decreases with increase in the percentage of Au, the spatial variation shown in Fig. 1 indicates the significance of the presence of Au in the matrix of TEGDMA. Experimental diametrical tensile strength (DTS) values for various concentration of Au in TEGDMA has been reported and it varies from 0.076 to 0.086 GPa [ 15 , 16 ]. Further, experimentally it was reported that the elastic modulus for TEGDMA with silicon nanoparticle is 2 Gpa [ 17 ]. There is a change in the strength of the materials, but the applicability has to be verified by the experimental values. Phonon spectra delve into vibrational properties and heat conduction mechanisms for potential uses in thermal materials. Observed variation of phonon spectra for various concentrations of Au in TEGDMA are shown in Fig. 2 . Phonons are quantized vibrations of atoms in a crystal lattice and each frequency in the phonon density of states (DOS) corresponds to a different vibrational mode. A peak indicates that there are many phonon modes at that particular frequency (or energy) in the material. The position of the peak corresponds to the frequency (or energy) of the vibrations. Peaks at low frequencies (towards the left side of the spectrum) often correspond to acoustic phonons, which are associated with vibrations where atoms move in phase and contribute to thermal conductivity. Peaks at higher frequencies (towards the right side) generally correspond to optical phonons, which are higher-energy modes where atoms within the unit cell move out of phase with one another, contributing to specific heat at higher temperatures. Large peaks indicate a high number of phonon states (vibrational modes) at a given frequency. A sharp peak suggests a well-defined vibrational mode, often linked to specific atomic bonds or interactions. Significant changes in phonon spectra are observed with Au in TEGDMA. -O-C stretching at 1150cm -1 , C = O stretching around 1700 cm -1 , nanoparticles around 100cm -1 have been experimentally reported [ 18 ]. Infra-red spectra of Au in TEGDMA are given in Fig. 3 which indicate optical properties in this region of frequency. The vibrational mode corresponding to the highest peak for varying Au in TEGDMA are given in Fig. 4 . Optical properties evolve with presence of Au in TEGDMA. UV-Vis spectra of Au in TEGDMA are given in Fig. 4 . For 4% of Au in TEGDMA, Transmission intensity is observed for wavelength from 200 to 600 nm whereas it is from 200 to 300 for the samples. Recent experiment results show that it varies from 400 nm to 600 nm which is in broad agreement with the present results [ 19 , 20 ]. Self-Energy and zero-point energy changes due to nanoparticle presence, which adds another layer to understanding the material’s internal energy landscape. Functional Data Analysis We report the correlation surface and mean plots obtained for the parameters Young’s modulus and surface tension, computed using the FPCA package (written in MATLAB; The MathWorks Inc., Natick, MA, USA) available at http://www.stat.ucdavis.edu/PACE/ [ 21 ]. Figure 5 indicates the correlation surface and mean value for various percentage of Au in TEGDMA. This is the advantage of FPCA which enable us to explore the parameter’s behaviour even in the region of unobserved concentrations. This statistical study shows the parameters of a material and their influence on other physical properties. Conclusions In conclusion, this study demonstrates the significant impact of incorporating gold nanoparticles into the TEGDMA matrix. Through molecular dynamics simulations, it was observed that varying concentrations of gold nanoparticles (0%, 3%, 4%, and 5%) lead to notable changes in the mechanical, thermal, and optical properties of TEGDMA. The cohesive energy, lattice energy, and viscosity showed a peak in improvement at 3% Au, while properties like density and specific heat exhibited optimal performance around 4% Au. Beyond these concentrations, performance began to decline, likely due to nanoparticle aggregation causing voids in the matrix. Furthermore, the UV-Vis and IR spectra analysis indicated enhancements in optical properties with increasing Au concentrations. These findings highlight the potential of gold nanoparticle-doped TEGDMA for improved mechanical strength and thermal management in dental applications, though experimental validation remains necessary. Many of the parameters computed here have been compared with available reported experimental values. Functional data analysis using stochastic process indicate the inter dependence of parameters and also of percentage of Au in TEGDMA. The study paves the way for further research into optimizing nanoparticle concentrations in dental materials for enhanced performance, while opening avenues for industrial applications in biomaterials and composite technology Declarations Conflict of interest: The authors declare no competing interests Funding: N/A Author Contribution B.N.A: Computation and investigation.H.S: resources, writing review. M.M: investigation,M.B.N: investigation. R.S: supervision, resources, writing, conceptualization. Code availability N/A Availability of data and material (data transparency) : All data generated or analysed during this study are included in this published article. References Mazzitelli C, Josic U, Maravic T, Mancuso E, Goracci C, Cadenaro M, Mazzoni A and Breschi L (2022) An Insight into Enamel Resin Infiltrants with Experimental Compositions. 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Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 21 Dec, 2024 Read the published version in Journal of Molecular Modeling → Version 1 posted Editorial decision: Revision requested 24 Oct, 2024 Editor assigned by journal 24 Oct, 2024 Submission checks completed at journal 24 Oct, 2024 First submitted to journal 19 Oct, 2024 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-5295847","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":369826879,"identity":"b9e50c9f-54f2-4cfa-8ce9-08d0089fcd58","order_by":0,"name":"Amruth B N","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA8klEQVRIiWNgGAWjYLACxoYDDIzNzAcOfABy2NiJ0XIQqIW5nS3x4QyQFmZitbD38xgb84B4hLTwTzv7TPrjjjt5vM0MZtI2v7bJ8zEzMH74mINbi8TtdDOJg2eeFUs2M6RJ5/bdNmxjZmCWnLkNjzW309gkDrYdTtzYzHBMOrfnNiNQCxszLx4t8jAt+w8ztklb9ty2J6jFAKalsZmZ2Zjhx+1EgloMb6cxW5xtewbUwsb4sLfhdnIbM2MzXr/I3U5jvFHZdiexsf/8hwM//ty2nd/efPDDR3zeRwGMbWCygVj1IPCHFMWjYBSMglEwUgAA8XBYOqdZOH0AAAAASUVORK5CYII=","orcid":"","institution":"Karnataka State Open University","correspondingAuthor":true,"prefix":"","firstName":"Amruth","middleName":"B","lastName":"N","suffix":""},{"id":369826881,"identity":"f26ff65d-d271-4cd8-837a-b49da57e34be","order_by":1,"name":"Somashekarappa H","email":"","orcid":"","institution":"University of Mysore","correspondingAuthor":false,"prefix":"","firstName":"Somashekarappa","middleName":"","lastName":"H","suffix":""},{"id":369826882,"identity":"7249ebda-042a-45f2-be07-a14be6594486","order_by":2,"name":"Maurya M","email":"","orcid":"","institution":"JSS Academy of Higher Education \u0026 Research","correspondingAuthor":false,"prefix":"","firstName":"Maurya","middleName":"","lastName":"M","suffix":""},{"id":369826885,"identity":"89af14aa-0ca6-4e6e-b797-bcfc79126139","order_by":3,"name":"Nandaprakash M B","email":"","orcid":"","institution":"Karnataka State Open University","correspondingAuthor":false,"prefix":"","firstName":"Nandaprakash","middleName":"M","lastName":"B","suffix":""},{"id":369826886,"identity":"b96c2a36-8c24-4f4f-a6a9-5604ff0042d8","order_by":4,"name":"Somashekar R","email":"","orcid":"","institution":"University of Mysore","correspondingAuthor":false,"prefix":"","firstName":"Somashekar","middleName":"","lastName":"R","suffix":""}],"badges":[],"createdAt":"2024-10-19 18:38:10","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-5295847/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-5295847/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1007/s00894-024-06248-w","type":"published","date":"2024-12-21T15:57:38+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":68282658,"identity":"de29a719-92e3-43ce-b93b-1c55ac918e5b","added_by":"auto","created_at":"2024-11-05 15:38:52","extension":"jpeg","order_by":1,"title":"Figure 1","display":"","copyAsset":false,"role":"figure","size":174019,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003eYoung’s modulus (a-d), linear modulus (e-h), shear modulus (i-l) and Poisson’s ratio (m-p) for TEGDMA with 0% of Au, 3% of Au, 4 % of Au and 5 % of Au respectively (right to left).\u003c/strong\u003e\u003c/p\u003e","description":"","filename":"floatimage1.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-5295847/v1/5129c2c2555c98106a5790ec.jpeg"},{"id":68282671,"identity":"4d5cca00-813b-41d3-8926-287c590b1398","added_by":"auto","created_at":"2024-11-05 15:38:55","extension":"jpeg","order_by":2,"title":"Figure 2","display":"","copyAsset":false,"role":"figure","size":166703,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003ePhonon density of states with frequency is shown for Au (0%,3%,4% and 5%) in TEGDMA\u003c/strong\u003e\u003c/p\u003e","description":"","filename":"floatimage2.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-5295847/v1/fd58af1697d2fbf566f9017d.jpeg"},{"id":68282666,"identity":"a4afeba4-5c61-4431-90e2-a43d66fbaf15","added_by":"auto","created_at":"2024-11-05 15:38:54","extension":"png","order_by":3,"title":"Figure 3","display":"","copyAsset":false,"role":"figure","size":90087,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003eIR spectra of Au in TEGDMA. (a) 0%, (b) 3%, (c) 4% and (d) 5% of Au.\u003c/strong\u003e\u003c/p\u003e","description":"","filename":"3.png","url":"https://assets-eu.researchsquare.com/files/rs-5295847/v1/4b469700f77133fad246f2e9.png"},{"id":68282664,"identity":"e2da52fb-475d-4ac8-a853-e28b22a38601","added_by":"auto","created_at":"2024-11-05 15:38:53","extension":"jpeg","order_by":4,"title":"Figure 4","display":"","copyAsset":false,"role":"figure","size":321968,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003eUV-Vis spectra of Au in TEGDMA. (a) 0%, (b) 3%, (c) 4% and (d) 5 % of Au.\u003c/strong\u003e\u003c/p\u003e","description":"","filename":"floatimage4.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-5295847/v1/c078be7d9b46df173f72c1c3.jpeg"},{"id":68282670,"identity":"3fc0e6a9-ff82-48df-a4fc-885f52b39193","added_by":"auto","created_at":"2024-11-05 15:38:55","extension":"jpeg","order_by":5,"title":"Figure 5","display":"","copyAsset":false,"role":"figure","size":369279,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003eStochastic analysis of correlation and mean value computations of Au in TEGDMA. 1-2 refers to cohesive energy, 3-4 to viscosity and 5-6 to surface tension. X-axis label corresponds to 1(0%), 2(3%), 3(4%) and 4(5%) of Au in TEGDMA.\u003c/strong\u003e\u003c/p\u003e","description":"","filename":"floatimage5.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-5295847/v1/f0168f7d13a9e8940835f26b.jpeg"},{"id":72202685,"identity":"77957716-da13-4a5a-add3-12544b0be5a9","added_by":"auto","created_at":"2024-12-23 16:15:37","extension":"pdf","order_by":0,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1809259,"visible":true,"origin":"","legend":"","description":"","filename":"manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-5295847/v1/d1bee3b9-26b6-48d9-b954-8a0e71d49055.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Molecular dynamic studies of Gold nanoparticles in a dental material TEGDMA","fulltext":[{"header":"Introduction","content":"\u003cp\u003eInfiltration of impurity material in TEGDMA does change physical and chemical properties [\u003cspan additionalcitationids=\"CR2\" citationid=\"CR1\" class=\"CitationRef\"\u003e1\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR3\" class=\"CitationRef\"\u003e3\u003c/span\u003e]. Nanoparticles effect on dental materials like bisgma/TEGDMA has been investigated using Molecular dynamics techniques. Various nanoparticles effect on dental materials using MD method has been reported [\u003cspan additionalcitationids=\"CR5 CR6\" citationid=\"CR4\" class=\"CitationRef\"\u003e4\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR7\" class=\"CitationRef\"\u003e7\u003c/span\u003e]. Triethylene glycol dimethacrylate (TEGDMA) is a widely used monomer in dental composites due to its favourable properties, such as good mechanical strength and cross-linking ability. However, TEGDMA alone can exhibit limitations like polymerization shrinkage and susceptibility to wear. To enhance these properties, the incorporation of nanoparticles (NPs) has been explored extensively in recent years. Various types of nanoparticles, including zinc oxide (ZnO), silicon (Si), silver (Ag), and gold (Au), have been integrated into TEGDMA matrices to improve its mechanical, thermal, and biological properties. ZnO nanoparticles, for example, are known for their excellent antibacterial and UV-blocking properties, making them suitable for dental applications. When incorporated into TEGDMA, ZnO NPs enhance the composite's hardness and wear resistance, contributing to a more durable dental material. Studies have also shown that the combination of ZnO and Ag nanoparticles can further amplify these effects due to their synergistic antibacterial activities [\u003cspan citationid=\"CR8\" class=\"CitationRef\"\u003e8\u003c/span\u003e]. Similarly, the addition of silicon nanoparticles has been reported to improve the thermal stability and mechanical strength of TEGDMA-based composites. The integration of silver nanoparticles, known for their antimicrobial properties, not only enhances the composite\u0026rsquo;s resistance to bacterial colonization but also contributes to its overall mechanical strength.\u003c/p\u003e \u003cp\u003eGold nanoparticles, with their unique optical and electronic properties, have recently gained attention in biomedical applications. In the context of TEGDMA, gold nanoparticles can improve the material's biocompatibility and mechanical properties. The precise control of nanoparticle concentration is crucial, as varying the Au content can significantly impact the composite's properties. For instance, the addition of 3%, 4%, and 5% Au nanoparticles to TEGDMA may lead to variations in hardness, viscosity, and other mechanical attributes, which are critical for its performance in dental restorations [\u003cspan citationid=\"CR9\" class=\"CitationRef\"\u003e9\u003c/span\u003e]. Silica nanoparticles in TEGDMA/bisgma have been studied using MD to ascertain the changes in mechanical behaviour of dental materials [\u003cspan citationid=\"CR8\" class=\"CitationRef\"\u003e8\u003c/span\u003e]. This study aims to conduct a detailed Molecular Dynamics (MD) analysis to understand the effects of different concentrations of Au nanoparticles (0%, 3%, 4%, and 5%) on the properties of TEGDMA. The outcomes will provide valuable insights into optimizing the formulation of TEGDMA-based composites for enhanced dental applications.\u003c/p\u003e"},{"header":"Materials Methods","content":"\u003cp\u003eChemical structure of TEGDMA from PubChem [\u003cspan citationid=\"CR9\" class=\"CitationRef\"\u003e9\u003c/span\u003e] with SMILES as an input to generate 1) to generate SMILES for 1% ,3% and 4% of Au in TEGDMA and 2) to generate .pdb file using python program. For gold percentage calculation in TEGDMA, we start with SMILES: CC(= C)C(= O)OCCOCCOCCOC(= O)C(= C)C, with 12 carbon, 14 hydrogen and 6 oxygen atoms, MW is 254g/mol. For 1%, 2% and 3% we have only one gold atom after rounding to the nearest whole number in the calculation :0.01×(254 + n×197) = n×197 which implies n = 0.013. We cannot have fraction of an atom for 1%. Rounding to nearest number, we have 1 gold atom for 3%, 2 gold atoms for 4% and 3 gold atoms for 5% in TEGDMA. Corresponding smiles are 3%: CC(= C)C(= O)OCCOCCOCCOC(= O)C(= C)C.Au, 4%:CC(= C)C(= O) OCCOCCOCCOC(= O)C(= C)C.Au.Au and 5%: CC(= C)C(= O)OCCOCCOCCOC(= O)C(= C)C.Au.Au.Au. With these as input to following python program we generate .pdb file necessary for further calculations.\u003c/p\u003e \u003cdiv id=\"Sec3\" class=\"Section2\"\u003e \u003ch2\u003efrom rdkit import Chem\u003c/h2\u003e \u003cdiv id=\"Sec4\" class=\"Section3\"\u003e \u003ch2\u003efrom rdkit.Chem import AllChem\u003c/h2\u003e \u003cdiv id=\"Sec5\" class=\"Section4\"\u003e \u003ch2\u003eSmiles = \"CC(= C)C(= O)OCCOCCOCCOC(= O)C(= C)C.[Au]\"\u003c/h2\u003e \u003cp\u003e \u003cb\u003emol = Chem.MolFromSmiles(smiles)\u003c/b\u003e \u003c/p\u003e \u003c/div\u003e \u003c/div\u003e \u003c/div\u003e\n\u003ch3\u003emol = Chem.AddHs(mol)\u003c/h3\u003e\n\u003cdiv id=\"Sec7\" class=\"Section2\"\u003e \u003ch2\u003eAllChem.EmbedMolecule(mol, AllChem.ETKDG())\u003c/h2\u003e \u003cdiv id=\"Sec8\" class=\"Section3\"\u003e \u003ch2\u003eAllChem.UFFOptimizeMolecule(mol)\u003c/h2\u003e \u003cdiv id=\"Sec9\" class=\"Section4\"\u003e \u003ch2\u003epdb_block = Chem.MolToPDBBlock(mol)\u003c/h2\u003e \u003cp\u003e \u003cb\u003efrom rdkit.Geometry import Point3D\u003c/b\u003e \u003c/p\u003e \u003c/div\u003e \u003c/div\u003e \u003c/div\u003e \u003cdiv id=\"Sec10\" class=\"Section2\"\u003e \u003ch2\u003egold = Chem.MolFromSmiles(\"[Au]\")\u003c/h2\u003e \u003cdiv id=\"Sec11\" class=\"Section3\"\u003e \u003ch2\u003egold = Chem.AddHs(gold)\u003c/h2\u003e \u003cdiv id=\"Sec12\" class=\"Section4\"\u003e \u003ch2\u003ecombined = Chem.CombineMols(mol, gold)\u003c/h2\u003e \u003cp\u003e \u003cb\u003econf = combined.GetConformer()\u003c/b\u003e \u003c/p\u003e \u003c/div\u003e \u003c/div\u003e \u003c/div\u003e \u003cdiv id=\"Sec13\" class=\"Section2\"\u003e \u003ch2\u003egold_idx = combined.GetNumAtoms() − 1 # Index of the gold atom\u003c/h2\u003e \u003cdiv id=\"Sec14\" class=\"Section3\"\u003e \u003ch2\u003econf.SetAtomPosition(gold_idx, Point3D(5.0, 5.0, 5.0))\u003c/h2\u003e \u003cdiv id=\"Sec15\" class=\"Section4\"\u003e \u003ch2\u003ebox = \"\"\"\u003c/h2\u003e \u003cp\u003e \u003cb\u003eCRYST1 10.000 10.000 10.000 90.00 90.00 90.00 P 1 1\u003c/b\u003e \u003c/p\u003e \u003cp\u003e \u003cb\u003e\"\"\u003c/b\u003e \u003c/p\u003e \u003c/div\u003e \u003c/div\u003e \u003c/div\u003e \u003cdiv id=\"Sec16\" class=\"Section2\"\u003e \u003ch2\u003epdb_block_combined = Chem.MolToPDBBlock(combined)\u003c/h2\u003e \u003cdiv id=\"Sec17\" class=\"Section3\"\u003e \u003ch2\u003epdb_file_content = box + pdb_block\u003c/h2\u003e \u003cdiv id=\"Sec18\" class=\"Section4\"\u003e \u003ch2\u003efile_path = \"molecule.pdb\"\u003c/h2\u003e \u003cp\u003e \u003cb\u003ewith open(file_path, \"w\") as file\u003c/b\u003e:\u003c/p\u003e \u003c/div\u003e \u003c/div\u003e \u003cdiv id=\"Sec19\" class=\"Section3\"\u003e \u003ch2\u003efile.write(pdb_file_content)\u003c/h2\u003e \u003cdiv id=\"Sec20\" class=\"Section4\"\u003e \u003ch2\u003eprint(f\"PDB file saved to {file_path}\")\u003c/h2\u003e \u003cp\u003eUsing Visual Molecular Dynamics (VMD) [\u003cspan citationid=\"CR10\" class=\"CitationRef\"\u003e10\u003c/span\u003e] with .pdb file as an input and using “Tkconsole” option, we generate lammps input data file for further use in computation. Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) [\u003cspan citationid=\"CR11\" class=\"CitationRef\"\u003e11\u003c/span\u003e] is a molecular dynamics program with input file written according to once interest we can compute several parameters like viscosity, surface tension, cohesive energy, degree of conversion and glass transition temperature of all the samples like pure TEGDMA, 3% Au in TEGDMA, 4% Au in TEGDMA and 5% of Au in TEGDMA. For further computation of physical parameters for all the samples, we have used the General Utility Lattice program (GULP) [\u003cspan citationid=\"CR12\" class=\"CitationRef\"\u003e12\u003c/span\u003e]. Simulation of UV-Vis and IR were carried out for all the samples using WebMO online program[\u003cspan citationid=\"CR13\" class=\"CitationRef\"\u003e13\u003c/span\u003e].\u003c/p\u003e \u003c/div\u003e \u003c/div\u003e \u003cdiv id=\"Sec21\" class=\"Section3\"\u003e \u003c/div\u003e \u003cdiv id=\"Sec22\" class=\"Section3\"\u003e \u003c/div\u003e \u003c/div\u003e"},{"header":"Results and Discussions","content":"\u003cp\u003eComputed parameters results are discussed in a logical flow that builds on the importance of Au in TEGDMA in the following Table\u0026nbsp;\u003cspan refid=\"Tab1\" class=\"InternalRef\"\u003e1\u003c/span\u003e along with description.\u003c/p\u003e\u003cp\u003e \u003c/p\u003e\u003cdiv class=\"gridtable\"\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c4\" colnum=\"4\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c5\" colnum=\"5\"\u003e\u003c/div\u003e\u003ctable float=\"Yes\" id=\"Tab1\" border=\"1\"\u003e\u003ccaption language=\"En\"\u003e \u003cdiv class=\"CaptionNumber\"\u003eTable 1\u003c/div\u003e \u003cdiv class=\"CaptionContent\"\u003e \u003cp\u003ePhysical parameters of TEGDMA with varied percentage of Au.\u003c/p\u003e \u003c/div\u003e \u003c/caption\u003e\u003ccolgroup cols=\"5\"\u003e\u003c/colgroup\u003e\u003cthead\u003e\u003ctr\u003e\u003cth align=\"left\" colname=\"c1\"\u003e \u003cp\u003ePhysical parameter\u003c/p\u003e \u003c/th\u003e\u003cth align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0% of Au in TEGDMA\u003c/p\u003e \u003c/th\u003e\u003cth align=\"left\" colname=\"c3\"\u003e \u003cp\u003e3% of Au in TEGDMA\u003c/p\u003e \u003c/th\u003e\u003cth align=\"left\" colname=\"c4\"\u003e \u003cp\u003e4% of Au in TEGDMA\u003c/p\u003e \u003c/th\u003e\u003cth align=\"left\" colname=\"c5\"\u003e \u003cp\u003e5% of Au in\u003c/p\u003e \u003cp\u003eTEGDMA\u003c/p\u003e \u003c/th\u003e\u003c/tr\u003e\u003c/thead\u003e\u003ctbody\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eCohesive energy (eV)\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e-0.024(T = 219K)\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e-0.047(T = 272K)\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e-0.045(T = 233K)\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e-0.022(T = 335K)\u003c/p\u003e \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eLattice energy (eV)\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e-0.80\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e-0.90\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e-3.58\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e-3.59\u003c/p\u003e \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eElectronegativity (eV)\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e6.43\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e6.39\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e6.39\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e6.39\u003c/p\u003e \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eDensity(kg/m\u003csup\u003e3\u003c/sup\u003e)\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e5.0\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e9.0\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e4.0\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e4.0\u003c/p\u003e \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eViscosity((Pa.s)T = 300K\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e3.14E-8\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e8.39E-10\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e7.55E-8\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e2.41E-9\u003c/p\u003e \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eSurface Tension(N/m) T = 300K\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.0039\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e0.004\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e0.0013\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e0.0001\u003c/p\u003e \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eSpecific heat(Cv in J/mol-K)\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e298.7\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e338.9\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e382.8\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e362.5\u003c/p\u003e \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eDegree of conversion\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e97.62%\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e97.64%\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e97.72%\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e97.77%\u003c/p\u003e \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eDipole moment (Debye)\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.82\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e2.95\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e4.99\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e2.95\u003c/p\u003e \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eYoungs (voigt) Modulus (Ga.P)\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e0.0027\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e0.0008\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e0.0003\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e0.0035\u003c/p\u003e \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eS-wave vel km/s\u003c/p\u003e \u003cp\u003eP-wave vel km/s\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e2.156\u003c/p\u003e \u003cp\u003e2.877\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e0.339\u003c/p\u003e \u003cp\u003e0.676\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e0.286\u003c/p\u003e \u003cp\u003e0.558\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e0.462\u003c/p\u003e \u003cp\u003e0.847\u003c/p\u003e \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eIR (cm-1) peak position\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e1287.7\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e1249.5\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e2664.0\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e1249.6\u003c/p\u003e \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eUV-Vis in nm (peak)\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e129.8\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e262.6\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e343.0\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e273.9\u003c/p\u003e \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eSelf-energy(eV)\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e \u003cp\u003e-0.80\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e-0.78\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e-3.13\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e-3.13\u003c/p\u003e \u003c/td\u003e\u003c/tr\u003e\u003c/tbody\u003e\u003c/table\u003e\u003c/div\u003e\u003cp\u003e\u003c/p\u003e\u003cp\u003eCohesive Energy which reflects the fundamental stability and strength of intermolecular forces in the system, shows an increase in the values upto 4% of Au and then decreases with 5% of Au which may the result of aggregation and creation of voids. Lattice Energy, \u003cb\u003es\u003c/b\u003ehow how the gold nanoparticle incorporation affects the internal structure and thermodynamic stability of the material. From the Table\u0026nbsp;\u003cspan refid=\"Tab1\" class=\"InternalRef\"\u003e1\u003c/span\u003e, it is observed that at low concentrations of Au, TEGDMA has a base line density. With 3% of Au, density of 9 kg/m\u003csup\u003e3\u003c/sup\u003e indicate a more uniform distribution of the Au nanoparticles. With 4 and 5% of Au, it decreases which may be due to nanoparticle aggregation or clustering by creating less dense regions. Also, there is disruption of polymer matrix with creation of voids and interfacials. Viscosity and Surface Tension values, wherein \u003cb\u003et\u003c/b\u003ehese parameters demonstrate the impact of Au on the fluidity and interfacial properties of TEGDMA, which are essential for understanding how the material behaves in coatings, composites, or biomaterials. Specific Heat and Zero-Point Energy computed parameters, which are thermal properties do highlights how gold nanoparticles influence energy storage and transfer, crucial for thermal management applications. Degree of Conversion simulation measures the percentage of monomer units that have converted into polymer chains. This increases with increase in % of Au. Dipole Moment value in Debye given in Table\u0026nbsp;\u003cspan refid=\"Tab1\" class=\"InternalRef\"\u003e1\u003c/span\u003e provides insight into the molecular polarity, impacting the material's interaction with electromagnetic fields and solvents, making it essential for electrical or optical applications. Moduli (Mechanical Properties) (e.g., Bulk, Young’s moduli) show how the mechanical strength and flexibility of TEGDMA change with gold nanoparticle loading, which is critical for its use in dental composites or biomedical applications. Spatial variations of Youngs, Bulk, Linear moduli and Poisson are computed using ELATE online program [\u003cspan citationid=\"CR14\" class=\"CitationRef\"\u003e14\u003c/span\u003e] and are shown in Fig.\u0026nbsp;\u003cspan refid=\"Fig1\" class=\"InternalRef\"\u003e1\u003c/span\u003e. Bulk modulus has been computed using elastic constants with Voigt averaging procedure and are given in Table\u0026nbsp;\u003cspan refid=\"Tab1\" class=\"InternalRef\"\u003e1\u003c/span\u003e. Even though magnitude decreases with increase in the percentage of Au, the spatial variation shown in Fig.\u0026nbsp;\u003cspan refid=\"Fig1\" class=\"InternalRef\"\u003e1\u003c/span\u003e indicates the significance of the presence of Au in the matrix of TEGDMA. Experimental diametrical tensile strength (DTS) values for various concentration of Au in TEGDMA has been reported and it varies from 0.076 to 0.086 GPa [\u003cspan citationid=\"CR15\" class=\"CitationRef\"\u003e15\u003c/span\u003e, \u003cspan citationid=\"CR16\" class=\"CitationRef\"\u003e16\u003c/span\u003e]. Further, experimentally it was reported that the elastic modulus for TEGDMA with silicon nanoparticle is 2 Gpa [\u003cspan citationid=\"CR17\" class=\"CitationRef\"\u003e17\u003c/span\u003e]. There is a change in the strength of the materials, but the applicability has to be verified by the experimental values. Phonon spectra delve into vibrational properties and heat conduction mechanisms for potential uses in thermal materials. Observed variation of phonon spectra for various concentrations of Au in TEGDMA are shown in Fig.\u0026nbsp;\u003cspan refid=\"Fig2\" class=\"InternalRef\"\u003e2\u003c/span\u003e.\u003c/p\u003e\u003cp\u003ePhonons are quantized vibrations of atoms in a crystal lattice and each frequency in the phonon density of states (DOS) corresponds to a different vibrational mode. A peak indicates that there are many phonon modes at that particular frequency (or energy) in the material. The position of the peak corresponds to the frequency (or energy) of the vibrations. Peaks at low frequencies (towards the left side of the spectrum) often correspond to acoustic phonons, which are associated with vibrations where atoms move in phase and contribute to thermal conductivity. Peaks at higher frequencies (towards the right side) generally correspond to optical phonons, which are higher-energy modes where atoms within the unit cell move out of phase with one another, contributing to specific heat at higher temperatures. Large peaks indicate a high number of phonon states (vibrational modes) at a given frequency. A sharp peak suggests a well-defined vibrational mode, often linked to specific atomic bonds or interactions. Significant changes in phonon spectra are observed with Au in TEGDMA. -O-C stretching at 1150cm\u003csup\u003e-1\u003c/sup\u003e, C = O stretching around 1700 cm\u003csup\u003e-1\u003c/sup\u003e, nanoparticles around 100cm\u003csup\u003e-1\u003c/sup\u003e have been experimentally reported [\u003cspan citationid=\"CR18\" class=\"CitationRef\"\u003e18\u003c/span\u003e]. Infra-red spectra of Au in TEGDMA are given in Fig.\u0026nbsp;\u003cspan refid=\"Fig3\" class=\"InternalRef\"\u003e3\u003c/span\u003e which indicate optical properties in this region of frequency. The vibrational mode corresponding to the highest peak for varying Au in TEGDMA are given in Fig.\u0026nbsp;\u003cspan refid=\"Fig4\" class=\"InternalRef\"\u003e4\u003c/span\u003e.\u003c/p\u003e\u003cp\u003eOptical properties evolve with presence of Au in TEGDMA. UV-Vis spectra of Au in TEGDMA are given in Fig.\u0026nbsp;\u003cspan refid=\"Fig4\" class=\"InternalRef\"\u003e4\u003c/span\u003e. For 4% of Au in TEGDMA, Transmission intensity is observed for wavelength from 200 to 600 nm whereas it is from 200 to 300 for the samples. Recent experiment results show that it varies from 400 nm to 600 nm which is in broad agreement with the present results [\u003cspan citationid=\"CR19\" class=\"CitationRef\"\u003e19\u003c/span\u003e, \u003cspan citationid=\"CR20\" class=\"CitationRef\"\u003e20\u003c/span\u003e]. Self-Energy and zero-point energy changes due to nanoparticle presence, which adds another layer to understanding the material’s internal energy landscape.\u003c/p\u003e\u003ch2\u003eFunctional Data Analysis\u003c/h2\u003e\u003cp\u003eWe report the correlation surface and mean plots obtained for the parameters Young’s modulus and surface tension, computed using the FPCA package (written in MATLAB; The MathWorks Inc., Natick, MA, USA) available at \u003cspan class=\"ExternalRef\"\u003e\u003cspan class=\"RefSource\"\u003ehttp://www.stat.ucdavis.edu/PACE/\u003c/span\u003e\u003cspan address=\"http://www.stat.ucdavis.edu/PACE/\" targettype=\"URL\" class=\"RefTarget\"\u003e\u003c/span\u003e\u003c/span\u003e [\u003cspan citationid=\"CR21\" class=\"CitationRef\"\u003e21\u003c/span\u003e]. Figure\u0026nbsp;\u003cspan refid=\"Fig5\" class=\"InternalRef\"\u003e5\u003c/span\u003e indicates the correlation surface and mean value for various percentage of Au in TEGDMA.\u003c/p\u003e\u003cp\u003eThis is the advantage of FPCA which enable us to explore the parameter’s behaviour even in the region of unobserved concentrations. This statistical study shows the parameters of a material and their influence on other physical properties.\u003c/p\u003e"},{"header":"Conclusions","content":"\u003cp\u003eIn conclusion, this study demonstrates the significant impact of incorporating gold nanoparticles into the TEGDMA matrix. Through molecular dynamics simulations, it was observed that varying concentrations of gold nanoparticles (0%, 3%, 4%, and 5%) lead to notable changes in the mechanical, thermal, and optical properties of TEGDMA. The cohesive energy, lattice energy, and viscosity showed a peak in improvement at 3% Au, while properties like density and specific heat exhibited optimal performance around 4% Au. Beyond these concentrations, performance began to decline, likely due to nanoparticle aggregation causing voids in the matrix.\u003c/p\u003e \u003cp\u003eFurthermore, the UV-Vis and IR spectra analysis indicated enhancements in optical properties with increasing Au concentrations. These findings highlight the potential of gold nanoparticle-doped TEGDMA for improved mechanical strength and thermal management in dental applications, though experimental validation remains necessary. Many of the parameters computed here have been compared with available reported experimental values. Functional data analysis using stochastic process indicate the inter dependence of parameters and also of percentage of Au in TEGDMA.\u003c/p\u003e \u003cp\u003eThe study paves the way for further research into optimizing nanoparticle concentrations in dental materials for enhanced performance, while opening avenues for industrial applications in biomaterials and composite technology\u003c/p\u003e"},{"header":"Declarations","content":"\u003ch2\u003eConflict of interest:\u003c/strong\u003e \u003cp\u003eThe authors declare no competing interests\u003c/p\u003e \u003c/p\u003e\u003ch2\u003eFunding:\u003c/h2\u003e \u003cp\u003eN/A\u003c/p\u003e\u003ch2\u003eAuthor Contribution\u003c/h2\u003e\u003cp\u003eB.N.A: Computation and investigation.H.S: resources, writing review. M.M: investigation,M.B.N: investigation. R.S: supervision, resources, writing, conceptualization.\u003c/p\u003e\u003ch2\u003eCode availability\u003c/h2\u003e \u003cp\u003eN/A\u003c/p\u003e\u003ch2\u003eAvailability of data and material\u003c/h2\u003e \u003cp\u003e \u003cb\u003e(data transparency)\u003c/b\u003e: All data generated or analysed during this study are included in this published article.\u003c/p\u003e"},{"header":"References","content":"\u003col\u003e\u003cli\u003e\u003cspan\u003eMazzitelli C, Josic U, Maravic T, Mancuso E, Goracci C, Cadenaro M, Mazzoni A and Breschi L (2022) An Insight into Enamel Resin Infiltrants with Experimental Compositions. Polymers 14(24) 5553.\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eAndrade Neto D.M, Carvalho E.V, Rodrigues E.A, Feitosa V.P, Sauro S, Mele G, Carbone L, Mazzetto S.E, Rodrigues L.K, Fechine P.B.A (2016) Novel hydroxyapatite nanorods improve anti-caries efficacy of enamel infiltrants. Dent. 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Polymers (Basel)13(2): 275.\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eAttila B, Melinda S, Alexandra B, Istv\u0026aacute;n R, Judit K, Shereen Z, Mikl\u0026oacute;s V, P\u0026eacute;ter R, M\u0026aacute;rk A, Mikl\u0026oacute;s \u0026Aacute; K, \u0026Aacute;gnes S, P\u0026eacute;ter P, Zsolt F, Kolos M, M\u0026aacute;ria C, Andr\u0026aacute;s S, Emese T, D\u0026aacute;vid V, Istv\u0026aacute;n P,G\u0026aacute;bor G, L\u0026aacute;szl\u0026oacute; PC, Tam\u0026aacute;s SB, Norbert K, NAPLIFE Collaboration(2022)The Effect of Femtosecond Laser Irradiation and Plasmon Field on the Degree of Conversion of a UDMA-TEGDMA Copolymer Nanocomposite Doped with Gold Nanorods. Int. J. Mol. Sci. 23:13575. \u003cspan class=\"ExternalRef\"\u003e\u003cspan class=\"RefSource\"\u003ehttps://doi.org/10.3390/ijms23211357\u003c/span\u003e\u003cspan address=\"10.3390/ijms23211357\" targettype=\"DOI\" class=\"RefTarget\"\u003e\u003c/span\u003e\u003c/span\u003e.\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eThejas GKU, Karthik B, Sangappa Y, Somashekar R (2016) Functional data analysis techniques for the study of structural parameters in polymer composites, J. Appl. Cryst. 49:594\u0026ndash;605.\u003c/span\u003e\u003c/li\u003e\u003c/ol\u003e"}],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":true,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":true,"isAuthorSuppliedPdf":false,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":false,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"journal-of-molecular-modeling","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"jmmo","sideBox":"Learn more about [Journal of Molecular Modeling](https://www.springer.com/journal/894)","snPcode":"894","submissionUrl":"https://submission.nature.com/new-submission/894/3","title":"Journal of Molecular Modeling","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"TEGDMA, Au, Molecular Dynamics, Bulk and Youngs moduli","lastPublishedDoi":"10.21203/rs.3.rs-5295847/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-5295847/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThis study investigates the effect of gold (Au) nanoparticles on the physical and chemical properties of triethylene glycol dimethacrylate (TEGDMA) through molecular dynamics simulations. Gold nanoparticles were incorporated into TEGDMA at varying concentrations (0%, 3%, 4%, and 5%) to analyze their influence on key parameters such as cohesive energy, lattice energy, viscosity, surface tension, density, specific heat, and optical properties (UV-Vis and IR spectra). The results showed that 3% Au nanoparticles optimized the mechanical strength, density, and viscosity, while 4% Au exhibited the highest specific heat and uniform distribution of nanoparticles. Beyond 4%, the properties began to deteriorate, likely due to aggregation and void formation in the matrix. Phonon and UV-Vis spectra revealed enhanced vibrational and optical properties with increased Au concentration. Some of these results are compared with reported experimental values which do justify the computation carried out here. These findings demonstrate the potential for Au-doped TEGDMA in dental and biomaterial applications, offering improved mechanical and thermal performance. Functional data analysis of the computed parameters with concentratons of Au in TEGDMA is reported here. This study also opens pathways for further research into nanoparticle integration in composite materials for enhanced industrial use.\u003c/p\u003e","manuscriptTitle":"Molecular dynamic studies of Gold nanoparticles in a dental material TEGDMA","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2024-11-05 15:38:18","doi":"10.21203/rs.3.rs-5295847/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Revision requested","date":"2024-10-24T06:53:50+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2024-10-24T04:05:55+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2024-10-24T04:05:09+00:00","index":"","fulltext":""},{"type":"submitted","content":"Journal of Molecular Modeling","date":"2024-10-19T18:31:40+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"journal-of-molecular-modeling","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"jmmo","sideBox":"Learn more about [Journal of Molecular Modeling](https://www.springer.com/journal/894)","snPcode":"894","submissionUrl":"https://submission.nature.com/new-submission/894/3","title":"Journal of Molecular Modeling","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false}}],"origin":"","ownerIdentity":"b91c179f-585c-4a94-bc38-bf4b2e546d91","owner":[],"postedDate":"November 5th, 2024","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"published-in-journal","subjectAreas":[],"tags":[],"updatedAt":"2024-12-23T16:11:20+00:00","versionOfRecord":{"articleIdentity":"rs-5295847","link":"https://doi.org/10.1007/s00894-024-06248-w","journal":{"identity":"journal-of-molecular-modeling","isVorOnly":false,"title":"Journal of Molecular Modeling"},"publishedOn":"2024-12-21 15:57:38","publishedOnDateReadable":"December 21st, 2024"},"versionCreatedAt":"2024-11-05 15:38:18","video":"","vorDoi":"10.1007/s00894-024-06248-w","vorDoiUrl":"https://doi.org/10.1007/s00894-024-06248-w","workflowStages":[]},"version":"v1","identity":"rs-5295847","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-5295847","identity":"rs-5295847","version":["v1"]},"buildId":"qtupq5eGEP_6zYnWcrvyt","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}