Center for Composite Materials - University of Delaware

Advancing Composite Materials Through Molecular Dynamics – Publications

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CCM’s Molecular Dynamics-Based Journal Publications

  • M.A.N. Dewapriya, J.W. Gillespie Jr., J.M. Deitzel, “Exploring the effects of temperature, transverse pressure, and strain rate on axial tensile behavior of perfect UHMWPE crystals using molecular dynamics”, Composites Part B: Engineering 294 (2025) 112160. https://doi.org/10.1016/j.compositesb.2025.112160.

  • I.A. Mukherjee, M.A.N. Dewapriya, J.W. Gillespie Jr., J.M. Deitzel, “Developing Mode I cohesive traction laws for crystalline Ultra-high molecular weight polyethylene interphases using molecular dynamics simulations”, Computational Materials Science 247 (2025) 113552. https://doi.org/10.1016/j.commatsci.2024.113552.

  • M.A.N. Dewapriya, J.W. Gillespie Jr., J.M. Deitzel, “Molecular dynamics study of axial tensile response of crystalline ultra-high molecular weight polyethylene under different loading conditions”, Polymer 311 (2024) 127564. https://doi.org/10.1016/j.polymer.2024.127564.

  • M.A.N. Dewapriya, S.C. Chowdhury, J.M. Deitzel, J.W. Gillespie Jr., “Strain rate effects on the axial tensile behavior of crystalline polyethylene: Insights from molecular dynamics simulations”, Polymer 295 (2024) 126779. https://doi.org/10.1016/j.polymer.2024.126779.

  • S.C. Chowdhury, J.W. Gillespie Jr., “Strain-rate dependent mixed-mode traction laws for glass fiber-epoxy interphase using molecular dynamics simulations”, Composites Part B: Engineering 275 (2024) 111351. https://doi.org/10.1016/j.compositesb.2024.111351.

  • J. Yeon, S.C. Chowdhury, J.W. Gillespie Jr., “Hydroxylation and water-surface interaction for S-glass and silica glass using ReaxFF based molecular dynamics simulations”, Applied Surface Science 608 (2023) 155078. https://doi.org/10.1016/j.apsusc.2022.155078.

  • S.C. Chowdhury, T. Longoria, J.W. Gillespie Jr., “Effects of transverse compression on the structure and axial tensile properties of polyethylene: A molecular simulation study”, Polymer 267 (2023) 125660. https://doi.org/10.1016/j.polymer.2022.125660.

    • https://doi.org/10.1016/j.compositesb.2022.109877.

  • J. Yeon, S.C. Chowdhury, J.W. Gillespie Jr., “Mechanical properties and damage analysis of S-glass: A reactive molecular dynamics study”, Composites Part B: Engineering 234 (2022) 109706. https://doi.org/10.1016/j.compositesb.2022.109706.

  • J. Yeon, S.C. Chowdhury, C.M. Daksha, J.W. Gillespie Jr., “Development of Mg/Al/Si/O ReaxFF Parameters for Magnesium Aluminosilicate Glass Using an Artificial Neural Network-Assisted Genetic Algorithm”, J. Phys. Chem. C 125 (2021) 18380–18394. https://doi.org/10.1021/acs.jpcc.1c01190.

  • S.C. Chowdhury, R. Prosser, T.W. Sirk, R.M. Elder, J.W. Gillespie Jr., “Glass fiber-epoxy interactions in the presence of silane: A molecular dynamics study”, Applied Surface Science 542 (2021) 148738. https://doi.org/10.1016/j.apsusc.2020.148738.

  • C.M. Daksha, J. Yeon, S.C. Chowdhury, J.W. Gillespie Jr., “Automated ReaxFF parametrization using machine learning”, Computational Materials Science 187 (2021) 110107. https://doi.org/10.1016/j.commatsci.2020.110107.

  • S.C. Chowdhury, R.M. Elder, T.W. Sirk, J.W. Gillespie Jr., “Epoxy resin thermo-mechanics and failure modes: Effects of cure and cross-linker length”, Composites Part B: Engineering 186 (2020) 107814. https://doi.org/10.1016/j.compositesb.2020.107814.

  • S.C. Chowdhury, S. Sockalingam, J.W. Gillespie Jr., “Inter-molecular interactions in ultrahigh molecular weight polyethylene single crystals”, Computational Materials Science 172 (2020) 109360. https://doi.org/10.1016/j.commatsci.2019.109360.

  • S.C. Chowdhury, E.A. Wise, R. Ganesh, J.W. Gillespie Jr., “Effects of surface crack on the mechanical properties of Silica: A molecular dynamics simulation study”, Engineering Fracture Mechanics 207 (2019) 99–108. https://doi.org/10.1016/j.engfracmech.2018.12.025.

  • S.C. Chowdhury, J.W. Gillespie Jr., “A molecular dynamics study of the effects of hydrogen bonds on mechanical properties of Kevlar® crystal”, Computational Materials Science 148 (2018) 286–300. https://doi.org/10.1016/j.commatsci.2018.02.055.

  • S.C. Chowdhury, R.M. Elder, T.W. Sirk, A.C.T. Van Duin, J.W. Gillespie Jr., “Modeling of glycidoxypropyltrimethoxy silane compositions using molecular dynamics simulations”, Computational Materials Science 140 (2017) 82–88. https://doi.org/10.1016/j.commatsci.2017.08.033.

  • S.C. Chowdhury, J.W. Gillespie Jr., “Silica–silane coupling agent interphase properties using molecular dynamics simulations”, J Mater Sci 52 (2017) 12981–12998. https://doi.org/10.1007/s10853-017-1412-z.

  • S.C. Chowdhury, S. Sockalingam, J.W. Gillespie Jr., “Molecular Dynamics Modeling of the Effect of Axial and Transverse Compression on the Residual Tensile Properties of Ballistic Fiber”, Fibers 5 (2017) 7. https://doi.org/10.3390/fib5010007.

  • S.C. Chowdhury, B.Z. (Gama) Haque, J.W. Gillespie Jr., “Molecular dynamics simulations of the structure and mechanical properties of silica glass using ReaxFF”, J Mater Sci 51 (2016) 10139–10159. https://doi.org/10.1007/s10853-016-0242-8.

  • B.Z. (Gama) Haque, S.C. Chowdhury, J.W. Gillespie Jr., “Molecular simulations of stress wave propagation and perforation of graphene sheets under transverse impact”, Carbon 102 (2016) 126–140. https://doi.org/10.1016/j.carbon.2016.02.033.

  • S.C. Chowdhury, B.Z. (Gama) Haque, J.W. Gillespie Jr., “Molecular simulations of the carbon nanotubes intramolecular junctions under mechanical loading”, Computational Materials Science 82 (2014) 503–509. https://doi.org/10.1016/j.commatsci.2013.10.025.

  • S.C. Chowdhury, B.Z. (Gama) Haque, J.W. Gillespie Jr., D.R. Hartman, “Molecular simulations of pristine and defective carbon nanotubes under monotonic and combined loading”, Computational Materials Science 65 (2012) 133–143. https://doi.org/10.1016/j.commatsci.2012.07.007.

  • S.C. Chowdhury, B.Z. (Gama) Haque, T. Okabe, J.W. Gillespie Jr., “Modeling the effect of statistical variations in length and diameter of randomly oriented CNTs on the properties of CNT reinforced nanocomposites”, Composites Part B: Engineering 43 (2012) 1756–1762. https://doi.org/10.1016/j.compositesb.2012.01.066.

 

CCM’s Molecular Dynamics-Based Conference Proceedings

  • M.A.N. Dewapriya, S.C. Chowdhury, J.W. Gillespie Jr., and J.M. Deitzel “Molecular Dynamics Prediction of Strain Rate-Induced Failure Mode Transitions in Crystalline Polyethylene” American Society for Composites (ASC) 39th Annual Technical Conference. San Diego, CA, USA. October 21-23, 2024.

  • M.A.N. Dewapriya, S.C. Chowdhury and J.W. Gillespie Jr. “Molecular Dynamics Investigation of the Effects of Defects and Transverse Pressure on the Axial Tensile Behaviors of Polyethylene Crystals and Fibrils”, The American Society for Composites (ASC) 38th Annual Conference, Boston, Massachusetts. September 17-20, 2023.

  • A.S. Bhesania, M. Benvenuto, T.W. Sirk, B.C. Barnes, M. Kubota, S.C. Chowdhury, and J.W. Gillespie Jr. “Evaluating Rate Dependent Behavior of Silane Molecules with Molecular Dynamics Simulations and Machine Learning” American Society for Composites (ASC) 38th Annual Conference. Boston, Massachusetts, USA. September 17-20, 2023.

  • S.C. Chowdhury, T. Longoria, J.M. Deitzel, and J.W. Gillespie Jr. “Effects of Transverse Compression on the Structure and Axial Properties of Polyethylene: A Molecular Simulation Study” American Society for Composites (ASC) 37th Annual Conference, University of Arizona, Tucson, AZ, USA. September 19-21, 2022.

  • S.C. Chowdhury and J.W. Gillespie Jr. “Rate-Dependent Traction Law for Glass Fiber-Epoxy Interphase Developed Using Molecular Simulations” Society for the Advancement of Material and Process Engineering (SAMPE) 2022, Charlotte, NC, USA. May 23-26, 2022.

  • J. Yeon, S.C. Chowdhury, C.M. Daksha, D. Belmonte, A. Van Duin, and J.W. Gillespie Jr. (2021) “Parameterization of ReaxFF Potential of MG/AL/SI/O Interaction and Investigation of Mechanical Properties for S-Glass” American Society for Composites (ASC) 36th Technical Conference, Virtual. September 20-23, 2021. DOI: 10.12783/asc36/35858.

  • S.C. Chowdhury, M. Hemphill, M. Kubota, and J.W. Gillespie Jr. “Effects of Strain Rate, Transverse Pressure, and Fiber Surface Roughness on Traction Laws of Glass Fiber-Epoxy Interphases” American Society for Composites (ASC) 36th Technical Conference, Virtual. September 20-23, 2021.

  • S.C. Chowdhury, R.Prosser, and J.W. Gillespie Jr. “Molecular Modeling of Fiber-Matrix Interphase: Influence of Silane Chemistry and Molecular Weight” American Society for Composites (ASC) 35th Technical Conference. New Jersey, USA. September 14-16, 2020.

  • J.Yeon, S.C. Chowdhury, and J.W. Gillespie Jr. “Molecular Dynamics Simulations of the Structure and Mechanical Properties of S-glass using ReaxFF” American Society for Composites (ASC) 35th Technical Conference. New Jersey, USA. September 14-16, 2020.

  • C.M. Daksha, J.Yeon, S.C. Chowdhury, and J.W. Gillespie Jr. “Parameterization of Reactive Potential using Genetic Algorithm and Machine Learning Techniques” American Society for Composites (ASC) 35th Technical Conference. New Jersey, USA. September 14-16, 2020.

  • S.C. Chowdhury, R.Prosser, T.W. Sirk, and J.W. Gillespie Jr. “Molecular Modeling of Silica-Epoxy Interphase with Monolayer Silane” American Society for Composites (ASC) 34th Technical Conference. Georgia Institute of Technology, Atlanta, USA. September 23-25, 2019.

  • S.C. Chowdhury, E.A. Wise, R.M. Elder, T.W. Sirk, D.R. Hartman, and J.W. Gillespie Jr. “Molecular Dynamics Simulations of Fiber-Sizing Interphase” American Society for Composites (ASC) 33rd Technical Conference. Seattle, WA, USA. October 24-26, 2018.

  • J.Yeon, S.C. Chowdhury, C.M. Daksha, and J.W. Gillespie Jr. “Atomistic Scale Simulation for the Inter-Diffusion of Epon 828 and Jeffamine” American Society for Composites (ASC) 33rd Technical Conference. Seattle, WA, USA. October 24-26, 2018.

  • S.C. Chowdhury, E.A. Wise, and J.W. Gillespie Jr. “Modeling of Glass Fiber with Surface Cracks – A Molecular Dynamics Simulation Study” American Society for Composites (ASC) 32nd Technical Conference. West Lafayette, IN, USA. October 23-25, 2017.

  • S.C. Chowdhury, R.M. Elder, T.W. Sirk, B.Z. (Gama) Haque, J.W. Andzelm, and J.W. Gillespie Jr. “Molecular Dynamics Study of the Mechanical Properties of Silica Glass using ReaxFF” American Society for Composites (ASC) 31st Technical Conference. Williamsburg, VA, USA. September 19-22, 2016.

  • S.C. Chowdhury, R.M. Elder, T.W. Sirk, B.Z. (Gama) Haque, J.W. Andzelm, and J.W. Gillespie Jr. “Effect of Cross-Linker Length on Epon 828 Resin Properties using Molecular Dynamics Simulation” American Society for Composites (ASC) 30th Technical Conference. Michigan State University, East Lansing, MI, USA. September 28-30, 2015.

  • S.C. Chowdhury, J.Staniszewski, E.M. Martz, R.H. Ganesh, S.Sockalingam, B.Z. (Gama) Haque, T.A. Bogetti, and J.W. Gillespie Jr. “A Computational Approach for Linking Molecular Dynamics to Finite Element Simulation of Polymer Chains in Polyethylene Fibers” American Society for Composites (ASC) 30th Technical Conference. Michigan State University, East Lansing, MI, USA. September 28-30, 2015.

  • S.C. Chowdhury, R.M. Elder, T.W. Sirk, B.Z. (Gama) Haque, J.W. Andzelm, and J.W. Gillespie Jr. “Modeling Glass Fiber Sizing Interphase Layer using Molecular Dynamics Simulations” Society for the Advancement of Material and Process Engineering (SAMPE) Technical Conference. Baltimore, MD, USA. May 18-21, 2015.

  • S.C. Chowdhury, B.Z. (Gama) Haque, A.C.T. van Duin, T.A. Bogetti, and J.W. Gillespie Jr. “Study of the Mechanical Properties of Kevlar Fibril using Molecular Dynamics Simulations” Society for the Advancement of Material and Process Engineering (SAMPE) Technical Conference. Baltimore, MD, USA. May 18-21, 2015.

  • S.C. Chowdhury, S.Sockalingam, and J.W. Gillespie Jr. “Molecular Dynamics Modeling of Compression Kinking in Kevlar” Society for the Advancement of Material and Process Engineering (SAMPE) Technical Conference. Baltimore, MD, USA. May 18-21, 2015.

  • S.C. Chowdhury, B.Z. (Gama) Haque, and J.W. Gillespie Jr. “Study of the Interaction of Silica Glass Surface with Water and Silane Coupling Agent” American Society for Composites (ASC) 29th Technical Conference. University of California, San Diego, CA, USA. September 8-10, 2014.

  • S.C. Chowdhury, B.Z. (Gama) Haque, J.W. Gillespie Jr., A.C.T. van Duin, and J.W. Andzelm “Molecular Simulations of Silica-Water-Silane System using Reactive Force Field Potential ReaxFF” Society for the Advancement of Material and Process Engineering (SAMPE) Technical Conference. Seattle, WA, USA. June 2-5, 2014.

  • S.C. Chowdhury, G.R. Swenson, B.Z. (Gama) Haque, and J.W. Gillespie Jr. “Molecular Dynamics Simulations of Single-Walled Carbon Nanotube Bundle under Mechanical Loading” Society for the Advancement of Material and Process Engineering (SAMPE) Technical Conference. Seattle, WA, USA. June 2-5, 2014.

  • S.C. Chowdhury, B.Z. (Gama) Haque, and J.W. Gillespie Jr. “Molecular Simulations of the Dynamic Impact of Graphite” American Society for Composites (ASC) 28th Technical Conference. State College, PA, USA. September 9-11, 2013.

  • S.C. Chowdhury, B.Z. (Gama) Haque, J.W. Gillespie Jr., T.L. Chantawansri, T.Rosch, and R.L. Karkkainen “Molecular Simulations of Silica Surface in Presence of Water” American Society for Composites (ASC) 28th Technical Conference. State College, PA, USA. September 9-11, 2013.

  • S.C. Chowdhury, B.Z. (Gama) Haque, and J.W. Gillespie Jr. “Study of the Mechanical Properties of the Carbon Nanotubes Junctions using Molecular Dynamics Simulations” Society for the Advancement of Material and Process Engineering (SAMPE) Technical Conference. Long Beach, CA, USA. May 6-9, 2013.

  • S.C. Chowdhury, B.Z. (Gama) Haque, and J.W. Gillespie Jr. “Study of the Stress Wave Propagation in Carbon Nanotubes using Peridynamics Simulation” Society for the Advancement of Material and Process Engineering (SAMPE) Technical Conference. Long Beach, CA, USA. May 6-9, 2013.

  • S.C. Chowdhury, B.Z. (Gama) Haque, and J.W. Gillespie Jr. “Peridynamic Approximation of Graphene and Carbon Nanotube Response” American Society for Composites (ASC) 27th Annual Technical Conference. Arlington, TX, USA. October 1-3, 2012.

  • S.C. Chowdhury, B.Z. (Gama) Haque, J.W. Gillespie Jr., and D.R. Hartman “Molecular Dynamics Simulation of Defective Carbon Nanotubes under Combined Loading Conditions” Society for the Advancement of Material and Process Engineering (SAMPE) Technical Conference. Baltimore, MD, USA. May 21-24, 2012.

  • S.C. Chowdhury, B.Z. (Gama) Haque, D.R. Hartman, and J.W. Gillespie Jr. “Computer Simulation of Carbon Nanotubes under Combined Loading using Molecular Dynamics Method” American Society for Composites (ASC) 26th Annual Technical Conference. Montreal, Quebec, Canada. September 26-28, 2011.

 

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