4.7 Article

Crosslinking Rapidly Cured Epoxy Resin Thermosets: Experimental and Computational Modeling and Simulation Study

Related references

Note: Only part of the references are listed.
Review Biochemistry & Molecular Biology

Curing Regime-Modulating Insulation Performance of Anhydride-Cured Epoxy Resin: A Review

Jin Li et al.

Summary: This paper introduces the curing kinetic models of anhydride-cured bisphenol-A epoxy resin, determines the primary curing regime, discusses the influences of curing regime on insulation performance, and investigates the relationship between curing regime and microstructure.

MOLECULES (2023)

Article Materials Science, Multidisciplinary

Molecular dynamics simulations of key physical properties and microstructure of epoxy resin cured with different curing agents

Shuaijiang Ma et al.

Summary: The molecular structure of curing agents significantly affects the thermomechanical properties of epoxy resins. This study used a molecular dynamics method to investigate the influence of curing agents' molecular structure on the properties of epoxy resin. The results showed that longer molecular chains and smaller polarity groups led to inferior thermomechanical properties, while side-chain groups had a primary effect on the properties.

JOURNAL OF MATERIALS SCIENCE (2022)

Article Chemistry, Physical

Magnetic field induced alignment of macroradical epoxy for enhanced electrical properties

Ahmed Al-Qatatsheh et al.

Summary: This study investigates the electrical properties of a non-conjugated radical thermoset in a rigid, three-dimensional motif cured under an external magnetic field, providing quantitative insights into molecular orientation at the atomic scale for the first time. These insights were used to study the effect of magnetic field-induced molecular alignment on tuning electrical charge transport characteristics through Quantum Computational modeling theories and Monte Carlo simulation, revealing a robust protocol for designing polymers with high electrical/thermal conductivity.

SOFT MATTER (2022)

Article Computer Science, Interdisciplinary Applications

LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Aidan P. Thompson et al.

Summary: LAMMPS, a classical molecular dynamics simulator released as an open source code in 2004, has gained popularity for its wide variety of particle interaction models, platform compatibility, and user control over simulation details. With contributions from numerous developers, it has grown from 50,000 lines of code to a million today, showcasing new capabilities like dynamic load balancing and quantum-accuracy machine learning interatomic potentials.

COMPUTER PHYSICS COMMUNICATIONS (2022)

Article Engineering, Electrical & Electronic

Curing Degree Dependence of Dielectric Properties of Bisphenol-A-Based Epoxy Resin Cured With Methyl Hexahydrophthalic Anhydride

Jin Li et al.

Summary: The dielectric properties of epoxy resin are mainly influenced by the curing degree, which affects the distribution of polar groups and the mobility of chain segments. In this study, the reaction process of the DGEBA/MHHPA system is investigated and samples with different curing degrees are prepared. Molecular dynamics simulation is used to simulate the evolution of microstructure during epoxy resin crosslinking. The results show that an increase in curing degree leads to a transformation of the epoxy groups into ester groups with weaker polarity, as well as a tighter combination of the epoxy molecular segments, resulting in improved dielectric properties.

IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION (2022)

Article Polymer Science

Molecular Dynamics Modeling of Epoxy Resins Using the Reactive Interface Force Field

Gregory M. Odegard et al.

Summary: Predictive computational modeling using IFF-R was used to predict and validate the thermomechanical properties of three different epoxy systems, showing consistent results with experimental measurements. This study demonstrates the reliability of IFF-R in establishing the molecular-level mechanical properties of polymers, which can be used for the future design of new composite materials and processing methods.

MACROMOLECULES (2021)

Article Chemistry, Medicinal

Uncertainty Quantification and Sensitivity Analysis of Partial Charges on Macroscopic Solvent Properties in Molecular Dynamics Simulations with a Machine Learning Model

James S. Peerless et al.

Summary: The uncertainty in partial charge assignment in molecular dynamics simulations significantly affects bulk properties such as solubility parameters, diffusivity, dipole moment, and density. However, less accessible atoms show lower sensitivity to partial charges. Machine learning techniques like Gaussian process regression can effectively reduce computational time for uncertainty quantification in MD simulations.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)

Article Multidisciplinary Sciences

Exploring ligand binding pathways on proteins using hypersound-accelerated molecular dynamics

Mitsugu Araki et al.

Summary: Capturing the dynamic processes of biomolecular systems in atomistic detail remains difficult, but researchers have developed a method using high-frequency ultrasound perturbation to accelerate MD simulations and detect binding events between proteins and inhibitors. This innovative approach has successfully accelerated slow binding rates and revealed microscopic kinetic features, offering deeper insights into the interactions controlling biomolecular processes.

NATURE COMMUNICATIONS (2021)

Article Materials Science, Multidisciplinary

Rapid Cross-Linking of Epoxy Thermosets Induced by Solvate Ionic Liquids

Nishar Hameed et al.

ACS APPLIED POLYMER MATERIALS (2020)

Editorial Material Biochemical Research Methods

Promoting transparency and reproducibility in enhanced molecular simulations

Massimiliano Bonomi et al.

NATURE METHODS (2019)

Article Chemistry, Medicinal

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

Benjamin P. Pritchard et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

Article Chemistry, Multidisciplinary

Comparison of Charge Derivation Methods Applied to Amino Acid Parameterization

Pietro G. A. Aronica et al.

ACS OMEGA (2018)

Article Chemistry, Physical

The nanostructure of a lithium glyme solvate ionic liquid at electrified interfaces

Samuel W. Coles et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

Article Chemistry, Medicinal

MCPB.py: A Python Based Metal Center Parameter Builder

Pengfei Li et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2016)

Article Biochemistry & Molecular Biology

Molecular dynamics study on the tensile deformation of cross-linking epoxy resin

Dong R. Xin et al.

JOURNAL OF MOLECULAR MODELING (2015)

Article Biochemistry & Molecular Biology

Molecular modeling of amorphous, non-woven polymer networks

Constantin A. Krausse et al.

JOURNAL OF MOLECULAR MODELING (2015)

Article Polymer Science

Comparison of Crosslinking Algorithms in Molecular Dynamics Simulation of Thermosetting Polymers

Changwoon Jang et al.

MACROMOLECULAR THEORY AND SIMULATIONS (2015)

Article Chemistry, Physical

Structural and aggregate analyses of (Li salt plus glyme) mixtures: the complex nature of solvate ionic liquids

Karina Shimizu et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Chemistry, Multidisciplinary

Thermally flexible epoxy/cellulose blends mediated by an ionic liquid

N. Hameed et al.

RSC ADVANCES (2015)

Review Polymer Science

Molecular Scale Simulations on Thermoset Polymers: A Review

Chunyu Li et al.

JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS (2015)

Article Chemistry, Physical

Reconsidering Dispersion Potentials: Reduced Cutoffs in Mesh-Based Ewald Solvers Can Be Faster Than Truncation

Rolf E. Isele-Holder et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Routine Access to Millisecond Time Scale Events with Accelerated Molecular Dynamics

Levi C. T. Pierce et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Multidisciplinary

Oxidative-Stability Enhancement and Charge Transport Mechanism in Glyme-Lithium Salt Equimolar Complexes

Kazuki Yoshida et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)

Article Chemistry, Multidisciplinary

PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations

L. Martinez et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

Article Chemistry, Multidisciplinary

Development and testing of a general amber force field

JM Wang et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)