Accurate Force Fields for Atomistic Simulations of Oxides, Hydroxides, and Organic Hybrid Materials up to the Micrometer Scale
The simulation of metals, oxides, and hydroxides can accelerate the design of therapeutics,
alloys, catalysts, cement-based materials, ceramics, bioinspired composites, and glasses …
alloys, catalysts, cement-based materials, ceramics, bioinspired composites, and glasses …
Reactive molecular dynamics simulation of epoxy for the full cross-linking process
Epoxy resins are used extensively in composite materials for a wide range of engineering
applications, including structural components of aircraft and spacecraft. The processing of …
applications, including structural components of aircraft and spacecraft. The processing of …
Understanding the origin of the low cure shrinkage of polybenzoxazine resin by computational simulation
Thermoset resin-based composite materials are widely used in the aerospace industry,
mainly because of their high stiffness-to-weight and strength-to-weight ratios. A major issue …
mainly because of their high stiffness-to-weight and strength-to-weight ratios. A major issue …
Simple and convenient map** of molecular dynamics mechanical property predictions of bisphenol-F epoxy for strain rate, temperature, and degree of cure
It is well-known that all-atom molecular dynamics (MD) predictions of mechanical properties
of thermoset resins suffer from multiple accuracy issues associated with their viscoelastic …
of thermoset resins suffer from multiple accuracy issues associated with their viscoelastic …
Type Label Framework for Bonded Force Fields in LAMMPS
New functionality is added to the LAMMPS molecular simulation package, which increases
the versatility with which LAMMPS can interface with supporting software and manipulate …
the versatility with which LAMMPS can interface with supporting software and manipulate …
An Accurate and Transferable Coarse-Graining Method for the Investigation of Microscopic Fracture Behaviors of Epoxy Thermosets
C Gao, H Chen, X Dong, L Tang, D Chen… - The Journal of …, 2024 - ACS Publications
Coarse-grained modeling shows potential in exploring the thermo-mechanical behaviors of
polymers applied in harsh conditions such as cryogenic environment, but its accuracy in …
polymers applied in harsh conditions such as cryogenic environment, but its accuracy in …