Molecular scale simulations on thermoset polymers: A review

Predicting mechanical response of crosslinked epoxy using ReaxFF

(2013) Gregory M. Odegard et al.   CHEMICAL PHYSICS LETTERS

Connectivity-Based Parallel Replica Dynamics for Chemically Reactive Systems: From Femtoseconds to Microseconds

(2013) Kaushik L. Joshi et al.   Journal of Physical Chemistry Letters

The thermosetting resin prepared by curing reaction of typical soybean oil and properties of the product network structures: a multiscale simulation study

(2013) Bin Liu et al.   MOLECULAR SIMULATION

Ultrastable glasses from in silico vapour deposition

(2013) Sadanand Singh et al.   NATURE MATERIALS

Towards the rational design of polymers using molecular simulation: Predicting the effect of cure schedule on thermo-mechanical properties for a cycloaliphatic amine-cured epoxy resin

(2013) Ian Hamerton et al.   REACTIVE & FUNCTIONAL POLYMERS

Computational formulation of a new composite matrix

(2013) S. Christensen et al.   SCRIPTA MATERIALIA

Analytical estimate for curing-induced stress and warpage in coating layers

(2012) K. M. B. Jansen et al.   JOURNAL OF APPLIED POLYMER SCIENCE

Relative Reactivity Volume Criterion for Cross-Linking: Application to Vinyl Ester Resin Molecular Dynamics Simulations

(2012) Changwoon Jang et al.   MACROMOLECULES

Molecular Modeling Approach to Prediction of Thermo-Mechanical Behavior of Thermoset Polymer Networks

(2012) Natalia B. Shenogina et al.   MACROMOLECULES

Energy-based yield criterion for PMMA from large-scale molecular dynamics simulations

(2012) Eugenio Jaramillo et al.   PHYSICAL REVIEW B

Effect of cross-linker length on the thermal and volumetric properties of cross-linked epoxy networks: A molecular simulation study

(2012) Nipun J. Soni et al.   POLYMER

Molecular dynamics simulations and experimental studies of the thermomechanical response of an epoxy thermoset polymer

(2012) Chunyu Li et al.   POLYMER

Computing thermomechanical properties of crosslinked epoxy by molecular dynamic simulations

(2012) Shaorui Yang et al.   POLYMER

Molecular dynamics simulations on cyclic deformation of an epoxy thermoset

(2012) Chunyu Li et al.   POLYMER

Atomistic molecular dynamics study of cross-linked phenolic resins

(2012) Atsushi Izumi et al.   Soft Matter

An overview of the Amber biomolecular simulation package

(2012) Romelia Salomon-Ferrer et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Physical aging of epoxy polymers and their composites

(2011) G. M. Odegard et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Using Mesoscopic Models to Design Strong and Tough Biomimetic Polymer Networks

(2011) Isaac G. Salib et al.   LANGMUIR

Effect of Thickness on the Thermo-Mechanical Response of Free-Standing Thermoset Nanofilms from Molecular Dynamics

(2011) Chunyu Li et al.   MACROMOLECULES

A MARTINI Coarse-Grained Model of a Thermoset Polyester Coating

(2011) Giulia Rossi et al.   MACROMOLECULES

A Molecular Dynamics Investigation on Mechanical Properties of Cross-Linked Polymer Networks

(2011) Nima Nouri et al.   MACROMOLECULES

Heat capacity at the glass transition

(2011) Kostya Trachenko et al.   PHYSICAL REVIEW B

The glass transition and thermoelastic behavior of epoxy-based nanocomposites: A molecular dynamics study

(2011) Joonmyung Choi et al.   POLYMER

Molecular modeling of crosslinked epoxy polymers: The effect of crosslink density on thermomechanical properties

(2011) Ananyo Bandyopadhyay et al.   POLYMER

Molecular dynamics predictions of thermal and mechanical properties of thermoset polymer EPON862/DETDA

(2011) Chunyu Li et al.   POLYMER

Effects of cooling rate on thermal expansion of Cu49Hf42Al9 metallic glass

(2011) Ying-ying WANG et al.   TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA

Progress and Outlook in Monte Carlo Simulations

(2010) Doros N. Theodorou   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Sequential thermoelastic multiscale analysis of nanoparticulate composites

(2010) Seunghwa Yang et al.   JOURNAL OF APPLIED PHYSICS

Covalent Adaptable Networks (CANs): A Unique Paradigm in Cross-Linked Polymers

(2010) Christopher J. Kloxin et al.   MACROMOLECULES

Simulations of tensile failure in glassy polymers: effect of cross-link density

(2010) M Panico et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Heat capacities of both PMMA stereomers: Comparison between atomistic simulation and experimental data

(2010) Armand Soldera et al.   POLYMER

Molecular simulations of crosslinking process of thermosetting polymers

(2010) Chunyu Li et al.   POLYMER

Molecular dynamics simulations of glassy polymers

(2010) Jean-Louis Barrat et al.   Soft Matter

An Improved United Atom Force Field for Simulation of Mixed Lipid Bilayers

(2009) See-Wing Chiu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Influence of Cross-Linking Density on the Glass Transition and Structure of Chemically Cross-Linked PVA: A Molecular Dynamics Study

(2009) Javier Sacristan Bermejo et al.   MACROMOLECULAR THEORY AND SIMULATIONS

Chemical Crosslinking of PVA and Prediction of Material Properties by Means of Fully Atomistic MD Simulations

(2009) Javier Sacristan Bermejo et al.   MACROMOLECULAR THEORY AND SIMULATIONS

Molecular Simulation of Cross-Linked Epoxy and Epoxy−POSS Nanocomposite

(2009) Po-Han Lin et al.   MACROMOLECULES

Advanced Monte Carlo Algorithm for the Atomistic Simulation of Short- and Long-Chain Branched Polymers: Implementation for Model H-Shaped, A3AA3Multiarm (Pom-Pom), and Short-Chain Branched Polyethylene Melts

(2009) Chunggi Baig et al.   MACROMOLECULES

Mechanical behavior of highly cross-linked polymer networks and its links to microscopic structure

(2009) Debashish Mukherji et al.   PHYSICAL REVIEW E

Molecular modeling for calculation of mechanical properties of epoxies with moisture ingress

(2009) T.C. Clancy et al.   POLYMER

Computational physics with particles

(2008) Wm. G. Hoover et al.   AMERICAN JOURNAL OF PHYSICS

Mechanical properties of surface-functionalized SWCNT/epoxy composites

(2008) Luyi Sun et al.   CARBON

TRILLION-ATOM MOLECULAR DYNAMICS BECOMES A REALITY

(2008) TIMOTHY C. GERMANN et al.   INTERNATIONAL JOURNAL OF MODERN PHYSICS C

Measurement of Epoxy Resin Tension, Compression, and Shear Stress–Strain Curves over a Wide Range of Strain Rates Using Small Test Specimens

(2008) Justin D. Littell et al.   JOURNAL OF AEROSPACE ENGINEERING

Viscoelastic properties and residual stresses in polyhedral oligomeric silsesquioxane-reinforced epoxy matrices

(2008) Qingxiu Li et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Recent Developments in Monte Carlo Simulations of Lattice Models for Polymer Systems

(2008) K. Binder et al.   MACROMOLECULES

A Molecular Dynamics Study of Epoxy-Based Networks: Cross-Linking Procedure and Prediction of Molecular and Material Properties

(2008) Vikas Varshney et al.   MACROMOLECULES

Microvoid formation and strain hardening in highly cross-linked polymer networks

(2008) Debashish Mukherji et al.   PHYSICAL REVIEW E