United atom and coarse grained models for crosslinked polydimethylsiloxane with applications to the rheology of silicone fluids

Khot, Aditi; Lindsey, Rebecca K.; Lewicki, James P.; Maiti, Amitesh; Goldman, Nir; Kroonblawd, Matthew P.

doi:10.1039/D2CP04920A

Title: United atom and coarse grained models for crosslinked polydimethylsiloxane with applications to the rheology of silicone fluids

Journal Article · 28 March 2023 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/D2CP04920A · OSTI ID:1962717

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Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA, Department of Chemical Engineering, Purdue University, West Lafayette, Indiana 47907, USA
Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA, Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA
Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA
Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA, Department of Chemical Engineering, University of California, Davis, California 95616, USA

Particle-based models of crosslinked PDMS were developed at multiple resolutions for direct numerical simulations of silicone rheological properties and behavior.

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Sponsoring Organization:: USDOE

OSTI ID:: 1962717

Alternate ID(s):: OSTI ID: 1994045

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 13 Vol. 25; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

References (90)

Fundamental equation of state correlation for hexamethyldisiloxane based on experimental and molecular simulation data Thol, M.; Dubberke, F. H.; Rutkai, G. Fluid Phase Equilibria, Vol. 418 https://doi.org/10.1016/j.fluid.2015.09.047	journal	June 2016
Multiscale Strategy for Predicting Radiation Chemistry in Polymers Kroonblawd, Matthew P.; Yoshimura, Anthony; Goldman, Nir Journal of Chemical Theory and Computation, Vol. 18, Issue 9 https://doi.org/10.1021/acs.jctc.2c00582	journal	August 2022
Vapor pressures of poly(dimethylsiloxane) oligomers Flaningam, Ora L. Journal of Chemical & Engineering Data, Vol. 31, Issue 3 https://doi.org/10.1021/je00045a002	journal	July 1986
Environmental Chemistry of Organosiloxanes Rücker, Christoph; Kümmerer, Klaus Chemical Reviews, Vol. 115, Issue 1 https://doi.org/10.1021/cr500319v	journal	November 2014
Coarse-grained simulations of cis- and trans-polybutadiene: A bottom-up approach Lemarchand, Claire A.; Couty, Marc; Rousseau, Bernard The Journal of Chemical Physics, Vol. 146, Issue 7 https://doi.org/10.1063/1.4975652	journal	February 2017
The Impact of Sterilization Method on Wear in Knee Arthroplasty Williams, Ian R.; Mayor, Michael B.; Collier, John P. Clinical Orthopaedics and Related Research, Vol. 356 https://doi.org/10.1097/00003086-199811000-00024	journal	January 1998
Comparisons among the reinforcing effects provided by various silica-based fillers in a siloxane elastomer Sun, C. -C.; Mark, J. E. Polymer, Vol. 30, Issue 1 https://doi.org/10.1016/0032-3861(89)90390-X	journal	January 1989
Degradation of polydimethylsiloxane fluids in the environment — a review Griessbach, Eva F. C.; Lehmann, R. G. Chemosphere, Vol. 38, Issue 6 https://doi.org/10.1016/S0045-6535(98)00548-7	journal	March 1999
Assessing the Quality of Molecular Simulations for Vapor–Liquid Equilibria: An Analysis of the TraPPE Database Eggimann, Becky L.; Sun, Yangzesheng; DeJaco, Robert F. Journal of Chemical & Engineering Data, Vol. 65, Issue 3 https://doi.org/10.1021/acs.jced.9b00756	journal	October 2019
Assessing the derivation of time parameters from branched polymer coarse-grain model Clavier, Germain; Blaak, Ronald; Dequidt, Alain The Journal of Chemical Physics, Vol. 154, Issue 12 https://doi.org/10.1063/5.0039843	journal	March 2021
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Origins of Material Failure in Siloxane Elastomers from First Principles Lupton, Elizabeth M.; Achenbach, Frank; Weis, Johann ChemPhysChem, Vol. 10, Issue 1 https://doi.org/10.1002/cphc.200800094	journal	January 2009
A Theory of the Linear Viscoelastic Properties of Dilute Solutions of Coiling Polymers Rouse, Prince E. The Journal of Chemical Physics, Vol. 21, Issue 7 https://doi.org/10.1063/1.1699180	journal	July 1953
Direct calculation of Henry’s law constants from Gibbs ensemble Monte Carlo simulations: nitrogen, oxygen, carbon dioxide and methane in ethanol Zhang, Ling; Siepmann, J. Ilja. Theoretical Chemistry Accounts, Vol. 115, Issue 5 https://doi.org/10.1007/s00214-005-0073-1	journal	January 2006
Thermal polydimethylsiloxane degradation. Part 2. The degradation mechanisms Camino, G.; Lomakin, S. M.; Lageard, M. Polymer, Vol. 43, Issue 7 https://doi.org/10.1016/S0032-3861(01)00785-6	journal	March 2002
Mapping Atomistic Simulations to Mesoscopic Models: A Systematic Coarse-Graining Procedure for Vinyl Polymer Chains Milano, Giuseppe; Müller-Plathe, Florian The Journal of Physical Chemistry B, Vol. 109, Issue 39 https://doi.org/10.1021/jp0523571	journal	October 2005
Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r−1 summation Wolf, D.; Keblinski, P.; Phillpot, S. R. The Journal of Chemical Physics, Vol. 110, Issue 17 https://doi.org/10.1063/1.478738	journal	May 1999
Correlation and prediction of the viscosity of defined and undefined hydrocarbon liquids Allan, Juliet Mcclatchey; Teja, Amyn S. The Canadian Journal of Chemical Engineering, Vol. 69, Issue 4 https://doi.org/10.1002/cjce.5450690422	journal	August 1991
Packing Length Influence in Linear Polymer Melts on the Entanglement, Critical, and Reptation Molecular Weights Fetters, Lewis J.; Lohse, David J.; Milner, Scott T. Macromolecules, Vol. 32, Issue 20 https://doi.org/10.1021/ma990620o	journal	October 1999
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties Elstner, M.; Porezag, D.; Jungnickel, G. Physical Review B, Vol. 58, Issue 11, p. 7260-7268 https://doi.org/10.1103/PhysRevB.58.7260	journal	September 1998
All-atom and coarse-grained force fields for polydimethylsiloxane Huang, Hao; Cao, Fenglei; Wu, Liang Molecular Simulation, Vol. 43, Issue 18 https://doi.org/10.1080/08927022.2017.1328597	journal	June 2017
Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion Moore, Timothy C.; Iacovella, Christopher R.; McCabe, Clare The Journal of Chemical Physics, Vol. 140, Issue 22 https://doi.org/10.1063/1.4880555	journal	June 2014
A predictive multiscale computational framework for viscoelastic properties of linear polymers Li, Ying; Tang, Shan; Abberton, Brendan C. Polymer, Vol. 53, Issue 25 https://doi.org/10.1016/j.polymer.2012.09.055	journal	November 2012
Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations Dinpajooh, Mohammadhasan; Bai, Peng; Allan, Douglas A. The Journal of Chemical Physics, Vol. 143, Issue 11 https://doi.org/10.1063/1.4930848	journal	September 2015
3D printed cellular solid outperforms traditional stochastic foam in long-term mechanical response Maiti, A.; Small, W.; Lewicki, J. P. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep24871	journal	April 2016
Nanomechanical Analysis of Hybrid Silicones and Hybrid Epoxy Coatings—A Brief Review Tiwari, Atul Advances in Chemical Engineering and Science, Vol. 02, Issue 01 https://doi.org/10.4236/aces.2012.21005	journal	January 2012
Deformation of Poly(dimethylsiloxane) Oligomers under Uniaxial Tension: Quantum Chemical View Nikitina, E. A.; Khavryutchenko, V. D.; Sheka, E. F. The Journal of Physical Chemistry A, Vol. 103, Issue 51 https://doi.org/10.1021/jp990221v	journal	December 1999
In Situ Curing Kinetics of Moisture-Reactive Acetoxysiloxane Sealants Knipe, Jennifer M.; Sirrine, Justin; Sawvel, April M. Industrial & Engineering Chemistry Research, Vol. 58, Issue 37 https://doi.org/10.1021/acs.iecr.9b03396	journal	August 2019
Time-Correlation Functions and Transport Coefficients in Statistical Mechanics Zwanzig, R. Annual Review of Physical Chemistry, Vol. 16, Issue 1 https://doi.org/10.1146/annurev.pc.16.100165.000435	journal	October 1965
Coarse-Grained Modeling of Peptidic/PDMS Triblock Morphology Johnson, J. Casey; Korley, LaShanda T. J.; Tsige, Mesfin The Journal of Physical Chemistry B, Vol. 118, Issue 47 https://doi.org/10.1021/jp506553v	journal	November 2014
NMR study of the gamma radiolysis of poly(dimethyl siloxane) under vacuum at 303 K Hill, David J. T.; Preston, Christopher M. L.; Whittaker, Andrew K. Polymer, Vol. 43, Issue 4 https://doi.org/10.1016/S0032-3861(01)00711-X	journal	February 2002
Time and length scales of polymer melts studied by coarse-grained molecular dynamics simulations Padding, J. T.; Briels, W. J. The Journal of Chemical Physics, Vol. 117, Issue 2 https://doi.org/10.1063/1.1481859	journal	July 2002
Coarse-Grained Molecular Dynamics Study of the Curing and Properties of Highly Cross-Linked Epoxy Polymers Aramoon, Amin; Breitzman, Timothy D.; Woodward, Christopher The Journal of Physical Chemistry B, Vol. 120, Issue 35 https://doi.org/10.1021/acs.jpcb.6b03809	journal	August 2016
Molecular weight changes and scission and crosslinking in poly(dimethyl siloxane) on gamma radiolysis Hill, David J. T.; Preston, Christopher M. L.; Salisbury, Daniel J. Radiation Physics and Chemistry, Vol. 62, Issue 1 https://doi.org/10.1016/S0969-806X(01)00416-9	journal	July 2001
RADIATION CHEMISTRY OF HEXAMETHYLDISILOXANE, A POLYDIMETHYLSILOXANE MODEL ¹ Dewhurst, H. A.; Pierre, L. E. St. The Journal of Physical Chemistry, Vol. 64, Issue 8 https://doi.org/10.1021/j100837a025	journal	August 1960
Radiation Chemistry of Polydimethylsiloxane. ¹ I. Crosslinking and Gas Yields Miller, A. A. Journal of the American Chemical Society, Vol. 82, Issue 14 https://doi.org/10.1021/ja01499a011	journal	July 1960
Atomistic Simulation of Poly(dimethylsiloxane): Force Field Development, Structure, and Thermodynamic Properties of Polymer Melt and Solubility of n -Alkanes, n -Perfluoroalkanes, and Noble and Light Gases Μakrodimitri, Zoi Α.; Dohrn, Ralf; Economou, Ioannis G. Macromolecules, Vol. 40, Issue 5 https://doi.org/10.1021/ma062453f	journal	March 2007
A DFT study on the cyclization-degradation mechanism for phenylmethylsiloxanes in thermal vacuum Ding, Yunqiao; Lu, Haifeng; Mou, Qiuhong Polymer Degradation and Stability, Vol. 195 https://doi.org/10.1016/j.polymdegradstab.2021.109802	journal	January 2022
Viscosity of Selected Liquid n ‐Alkanes Dymond, J. H.; O/ye, H. A. Journal of Physical and Chemical Reference Data, Vol. 23, Issue 1 https://doi.org/10.1063/1.555943	journal	January 1994
The thermal degradation of polysiloxanes—I. Poly(dimethylsiloxane) Grassie, N.; Macfarlane, I. G. European Polymer Journal, Vol. 14, Issue 11 https://doi.org/10.1016/0014-3057(78)90084-8	journal	January 1978
Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method Zhang, Yong; Otani, Akihito; Maginn, Edward J. Journal of Chemical Theory and Computation, Vol. 11, Issue 8 https://doi.org/10.1021/acs.jctc.5b00351	journal	July 2015
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
Construction of master yield stress curves for polycarbonate: A coarse-grained molecular dynamics study Kubo, Atsushi; Albina, Jan-Michael; Umeno, Yoshitaka Polymer, Vol. 177 https://doi.org/10.1016/j.polymer.2019.05.045	journal	August 2019
Molecular weight distributions of irradiated siloxane-based elastomers: A complementary study by statistical modeling and multiple quantum nuclear magnetic resonance Dinh, L. N.; Mayer, B. P.; Maiti, A. Journal of Applied Physics, Vol. 109, Issue 9 https://doi.org/10.1063/1.3587169	journal	May 2011
Polymer degradation through chemical change: a quantum-based test of inferred reactions in irradiated polydimethylsiloxane Kroonblawd, Matthew P.; Goldman, Nir; Maiti, Amitesh Physical Chemistry Chemical Physics, Vol. 24, Issue 14 https://doi.org/10.1039/D1CP05647F	journal	January 2022
Anisotropic Hydrolysis Susceptibility in Deformed Polydimethylsiloxanes Kroonblawd, Matthew P.; Goldman, Nir; Lewicki, James P. The Journal of Physical Chemistry B, Vol. 123, Issue 37 https://doi.org/10.1021/acs.jpcb.9b07159	journal	August 2019
Studies of cyclic and linear poly(dimethyl siloxanes). 4. Bulk viscosities Dodgson, K.; Bannister, D. J.; Semlyen, J. A. Polymer, Vol. 21, Issue 6 https://doi.org/10.1016/0032-3861(80)90325-0	journal	June 1980
Measurement and prediction of kinematic viscosity for linear ethers Liesen, Nicholas T.; Palermo, Gabriel A.; Kusaka, Isamu The Journal of Chemical Physics, Vol. 153, Issue 2 https://doi.org/10.1063/5.0007591	journal	July 2020
Effects of Temperature Control Algorithms on Transport Properties and Kinetics in Molecular Dynamics Simulations Basconi, Joseph E.; Shirts, Michael R. Journal of Chemical Theory and Computation, Vol. 9, Issue 7 https://doi.org/10.1021/ct400109a	journal	June 2013
Dynamics of Polystyrene Melts through Hierarchical Multiscale Simulations Harmandaris, Vagelis A.; Kremer, Kurt Macromolecules, Vol. 42, Issue 3 https://doi.org/10.1021/ma8018624	journal	February 2009
Improved United Atom Force Field for Poly(dimethylsiloxane) Frischknecht, Amalie L.; Curro, John G. Macromolecules, Vol. 36, Issue 6 https://doi.org/10.1021/ma025763g	journal	March 2003
Machine-learning assisted coarse-grained model for epoxies over wide ranges of temperatures and cross-linking degrees Duan, Ke; He, Yonglyu; Li, Yijun Materials & Design, Vol. 183 https://doi.org/10.1016/j.matdes.2019.108130	journal	December 2019
TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories Brehm, Martin; Kirchner, Barbara Journal of Chemical Information and Modeling, Vol. 51, Issue 8 https://doi.org/10.1021/ci200217w	journal	July 2011
Configurational bias Monte Carlo: a new sampling scheme for flexible chains Siepmann, Jörn Ilja; Frenkel, Daan Molecular Physics, Vol. 75, Issue 1 https://doi.org/10.1080/00268979200100061	journal	January 1992
General H ₂ O Outgassing Model Applicable to Silica-Filled Silicones Sharma, Hom N.; Dinh, Long N.; Leckey, J. H. Industrial & Engineering Chemistry Research, Vol. 59, Issue 44 https://doi.org/10.1021/acs.iecr.0c03370	journal	October 2020
Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation Groot, Robert D.; Warren, Patrick B. The Journal of Chemical Physics, Vol. 107, Issue 11 https://doi.org/10.1063/1.474784	journal	September 1997
Continuum-configurational-bias Monte Carlo simulations of long-chain alkanes de Pablo, Juan J.; Laso, Manuel; Siepmann, J. Ilja Molecular Physics, Vol. 80, Issue 1 https://doi.org/10.1080/00268979300102061	journal	September 1993
Improving the efficiency of the configurational-bias Monte Carlo algorithm Vlugt, T. J. H.; Martin, M. G.; Smit, B. Molecular Physics, Vol. 94, Issue 4 https://doi.org/10.1080/002689798167881	journal	July 1998
Atomistic Monte Carlo Simulation of Polybutadiene Isomers: cis-1,4-Polybutadiene and 1,2-Polybutadiene Gestoso, P.; Nicol, E.; Doxastakis, M. Macromolecules, Vol. 36, Issue 18 https://doi.org/10.1021/ma034033l	journal	August 2003
Vapor Pressure-Viscosity Relations in Methylpolysiloxanes Wilcock, Donald F. Journal of the American Chemical Society, Vol. 68, Issue 4 https://doi.org/10.1021/ja01208a050	journal	April 1946
Molecular dynamics simulation of the transport of small molecules across a polymer membrane Sok, R. M.; Berendsen, H. J. C.; van Gunsteren, W. F. The Journal of Chemical Physics, Vol. 96, Issue 6 https://doi.org/10.1063/1.462806	journal	March 1992
Constitutive Model of Radiation Aging Effects in Filled Silicone Elastomers under Strain Maiti, A.; Small, W.; Kroonblawd, M. P. The Journal of Physical Chemistry B, Vol. 125, Issue 35 https://doi.org/10.1021/acs.jpcb.1c04958	journal	August 2021
A Quantum-Based Approach to Predict Primary Radiation Damage in Polymeric Networks Kroonblawd, Matthew P.; Goldman, Nir; Maiti, Amitesh Journal of Chemical Theory and Computation, Vol. 17, Issue 1 https://doi.org/10.1021/acs.jctc.0c00967	journal	December 2020
Predicted Melt Curve and Liquid Shear Viscosity of RDX up to 30 GPa Kroonblawd, Matthew P.; Springer, H. Keo Propellants, Explosives, Pyrotechnics, Vol. 47, Issue 8 https://doi.org/10.1002/prep.202100328	journal	March 2022
Testing various mixing rules for calculation of viscosity of petroleum blends Centeno, Guillermo; Sánchez-Reyna, Gabriela; Ancheyta, Jorge Fuel, Vol. 90, Issue 12 https://doi.org/10.1016/j.fuel.2011.02.028	journal	December 2011
Effect of Strain History on Stress and Permanent Set in Cross-Linking Networks: A Molecular Dynamics Study Rottach, Dana R.; Curro, John G.; Grest, Gary S. Macromolecules, Vol. 37, Issue 14 https://doi.org/10.1021/ma049723j	journal	July 2004
Changes in silicone polymeric fluids due to high-energy radiation Charlesby, A. Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 230, Issue 1180, p. 120-135 https://doi.org/10.1098/rspa.1955.0116	journal	June 1955
Frictional dynamics of perfluorinated self-assembled monolayers on amorphous SiO2 Lorenz, C. D.; Webb, E. B.; Stevens, M. J. Tribology Letters, Vol. 19, Issue 2 https://doi.org/10.1007/s11249-005-5085-4	journal	June 2005
Structural characterization of amorphous materials applied to low-k organosilicate materials Raymunt, Alexandra Cooper; Clancy, Paulette Thin Solid Films, Vol. 562 https://doi.org/10.1016/j.tsf.2014.03.040	journal	July 2014
Modified Chemistry of Siloxanes under Tensile Stress: Interaction with Environment Lupton, Elizabeth M.; Achenbach, Frank; Weis, Johann The Journal of Physical Chemistry B, Vol. 110, Issue 30 https://doi.org/10.1021/jp0607059	journal	July 2006
Shear viscosity of linear alkanes through molecular simulations: quantitative tests forn-decane andn-hexadecane Payal, Rajdeep Singh; Balasubramanian, S.; Rudra, Indranil Molecular Simulation, Vol. 38, Issue 14-15 https://doi.org/10.1080/08927022.2012.702423	journal	December 2012
Gamma Irradiation of Silicones Palsule, Aniruddha S.; Clarson, Stephen J.; Widenhouse, Christopher W. Journal of Inorganic and Organometallic Polymers and Materials, Vol. 18, Issue 2 https://doi.org/10.1007/s10904-008-9205-0	journal	April 2008
Mori–Zwanzig formalism as a practical computational tool Hijón, Carmen; Español, Pep; Vanden-Eijnden, Eric Faraday Discuss., Vol. 144 https://doi.org/10.1039/B902479B	journal	January 2010
Coupling effects of gamma irradiation and absorbed moisture on silicone foam Wang, Pu-Cheng; Yang, Na; Liu, Dong Materials & Design, Vol. 195 https://doi.org/10.1016/j.matdes.2020.108998	journal	October 2020
The Effect of Simultaneous Crosslinking and Degradation on the Intrinsic Viscosity of a Polymer Kilb, R. W. The Journal of Physical Chemistry, Vol. 63, Issue 11 https://doi.org/10.1021/j150581a013	journal	November 1959
Polymeric composite materials for radiation shielding: a review More, Chaitali V.; Alsayed, Zainab; Badawi, Mohamed. S. Environmental Chemistry Letters, Vol. 19, Issue 3 https://doi.org/10.1007/s10311-021-01189-9	journal	February 2021
Constant pressure molecular dynamics algorithms Martyna, Glenn J.; Tobias, Douglas J.; Klein, Michael L. The Journal of Chemical Physics, Vol. 101, Issue 5 https://doi.org/10.1063/1.467468	journal	September 1994
Predicting Multicomponent Phase Equilibria and Free Energies of Transfer for Alkanes by Molecular Simulation Martin, Marcus G.; Siepmann, J. Ilja Journal of the American Chemical Society, Vol. 119, Issue 38 https://doi.org/10.1021/ja964218q	journal	September 1997
Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes Martin, Marcus G.; Siepmann, J. Ilja The Journal of Physical Chemistry B, Vol. 103, Issue 21 https://doi.org/10.1021/jp984742e	journal	May 1999
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo simulations Cortés Morales, Angel D.; Economou, Ioannis G.; Peters, Cornelis J. Molecular Simulation, Vol. 39, Issue 14-15 https://doi.org/10.1080/08927022.2013.828209	journal	December 2013
How to tailor flexible silicone elastomers with mechanical integrity: a tutorial review Mazurek, Piotr; Vudayagiri, Sindhu; Skov, Anne Ladegaard Chemical Society Reviews, Vol. 48, Issue 6 https://doi.org/10.1039/C8CS00963E	journal	January 2019
Molecular origins of adhesive failure: Siloxane elastomers pulled from a silica surface Lupton, Elizabeth M.; Achenbach, Frank; Weis, Johann Physical Review B, Vol. 76, Issue 12 https://doi.org/10.1103/PhysRevB.76.125420	journal	September 2007
Vapour pressure of hexamethyldisiloxane near its critical point: corresponding-states principle for dimethylsiloxanes McLure, Ian A.; Dickinson, Eric The Journal of Chemical Thermodynamics, Vol. 8, Issue 1 https://doi.org/10.1016/0021-9614(76)90156-7	journal	January 1976
Molecular Dynamics Simulations of Ordering of Poly(dimethylsiloxane) under Uniaxial Stress ^† Lacevic, Naida M.; Maxwell, Robert S.; Saab, Andrew The Journal of Physical Chemistry B, Vol. 110, Issue 8 https://doi.org/10.1021/jp054845e	journal	March 2006
Transferability of coarse-grained force fields: The polymer case Carbone, Paola; Varzaneh, Hossein Ali Karimi; Chen, Xiaoyu The Journal of Chemical Physics, Vol. 128, Issue 6 https://doi.org/10.1063/1.2829409	journal	February 2008
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
Prediction of viscoelastic properties with coarse‐grained molecular dynamics and experimental validation for a benchmark polyurea system Agrawal, Vipin; Holzworth, Kristin; Nantasetphong, Wiroj Journal of Polymer Science Part B: Polymer Physics, Vol. 54, Issue 8 https://doi.org/10.1002/polb.23976	journal	January 2016
Studies of cyclic and linear poly(dimethyl siloxanes): 13. Static dielectric measurements and dipole moments Beevers, M. S.; Mumby, S. J.; Clarson, S. J. Polymer, Vol. 24, Issue 12 https://doi.org/10.1016/0032-3861(83)90171-4	journal	December 1983
Chemical Degradation Pathways in Siloxane Polymers Following Phenyl Excitations Kroonblawd, Matthew P.; Goldman, Nir; Lewicki, James P. The Journal of Physical Chemistry B, Vol. 122, Issue 50 https://doi.org/10.1021/acs.jpcb.8b09636	journal	November 2018

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