4.5 Article

Microscopic deformation and failure modes of high-functionality epoxy resins from bond breaking molecular dynamics simulations and experimental investigation

Related references

Note: Only part of the references are listed.
Article Materials Science, Multidisciplinary

Molecular Dynamic Investigation of the Structural and Mechanical Properties of Off-Stoichiometric Epoxy Resins

Chang Woon Jang et al.

Summary: This study utilized molecular dynamic simulations to calculate the mechanical properties of off-stoichiometric epoxy resins and characterize them based on their microscopic structures. It was found that reflow and mixing of HP/HR resins during bonding process can reduce surface contamination and produce reliable adhesive-free composite joints. However, incomplete mixing of the two resins may result in chemical heterogeneity of the cured polymeric joint.

ACS APPLIED POLYMER MATERIALS (2021)

Article Polymer Science

Fracture in Silica/Butadiene Rubber: A Molecular Dynamics View of Design-Property Relationships

Alessio David et al.

Summary: Despite intensive investigation, the mechanisms governing the mechanical reinforcement of polymers by dispersed nanoparticles remain partly unclear. This study used molecular dynamics simulations to explore the mechanical properties of silica/polybutadiene rubber, revealing that some chemical bonds, particularly the S-S linkages at the rubber-nanoparticle interface, begin to break before macroscopic features of fracture and yield appear.

ACS POLYMERS AU (2021)

Article Engineering, Multidisciplinary

Epoxy resin thermo-mechanics and failure modes: Effects of cure and cross-linker length

Sanjib C. Chowdhury et al.

COMPOSITES PART B-ENGINEERING (2020)

Article Engineering, Multidisciplinary

Molecular dynamics study of brittle fracture in epoxy-based thermoset polymer

Bonsung Koo et al.

COMPOSITES PART B-ENGINEERING (2016)

Article Polymer Science

Molecular dynamics simulation of crosslinked epoxy resins: Curing and mechanical properties

Tomonaga Okabe et al.

EUROPEAN POLYMER JOURNAL (2016)

Review Chemistry, Physical

The ReaxFF reactive force-field: development, applications and future directions

Thomas P. Senftle et al.

NPJ COMPUTATIONAL MATERIALS (2016)

Article Polymer Science

Comparison of Crosslinking Algorithms in Molecular Dynamics Simulation of Thermosetting Polymers

Changwoon Jang et al.

MACROMOLECULAR THEORY AND SIMULATIONS (2015)

Article Materials Science, Multidisciplinary

Study of temperature dependence of thermal conductivity in cross-linked epoxies using molecular dynamics simulations with long range interactions

A. Kumar et al.

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2014)

Article Biochemical Research Methods

Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics

Mo Zheng et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2013)

Review Chemistry, Multidisciplinary

Molpro: a general-purpose quantum chemistry program package

Hans-Joachim Werner et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Article Engineering, Chemical

Effects of Temperature and Loading Rate on the Mechanical Properties of a High Temperature Epoxy Adhesive

M. D. Banea et al.

JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY (2011)

Article Biochemical Research Methods

Thermodynamic and mechanical properties of epoxy resin DGEBF crosslinked with DETDA by molecular dynamics

Jeremy L. Tack et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2008)

Article Biochemical Research Methods

Automatic atom type and bond type perception in molecular mechanical calculations

Junmei Wang et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2006)

Article Chemistry, Physical

Evaluation of force fields for molecular simulation of polyhedral oligomeric silsesquioxanes

TC Ionescu et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2006)

Article Chemistry, Multidisciplinary

Development and testing of a general amber force field

JM Wang et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Article Physics, Condensed Matter

A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons

DW Brenner et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2002)