Atomistic molecular dynamics in polyethylene oxide and polymethyl methacrylate blends having significantly different glass transition temperatures

Review Materials Science, Ceramics

Molecular dynamic in binary mixtures and polymer blends with large difference in glass transition temperatures of the two components: A critical review

K. L. Ngai et al.

Summary: In highly asymmetric mixtures with large differences in T-g between components, the dynamics are complex and multiple interpretations of fast relaxations exist. Experimental data demonstrate the presence of JG beta-relaxation, with the confined-but-cooperative alpha 2-relaxation also playing a role.

JOURNAL OF NON-CRYSTALLINE SOLIDS (2021)

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Editorial Material Physics, Multidisciplinary

Editorial: Are There Common Origins in Heterogeneous Dynamics and Structures in Ionic and Nonionic Systems?

Junko Habasaki et al.

FRONTIERS IN PHYSICS (2021)

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Article Chemistry, Physical

OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space

Chao Lu et al.

Summary: The development and validation of the OPLS4 force field, which builds upon previous work with OPLS3e, improved model accuracy on challenging regimes of drug-like chemical space. A novel parametrization strategy for charged species was introduced, leading to improved accuracy on benchmarks assessing small-molecule solvation and protein-ligand binding.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

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Article Materials Science, Multidisciplinary

High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers for Various Applications

Mohammad Atif Faiz Afzal et al.

Summary: This paper outlines a MD simulation workflow based on GPU MD simulation and the refined OPLS3e force field to calculate glass transition temperatures of a large number of polymers. The protocol shows a consistent trend between predicted T-g values and empirical observation, aiding in the evaluation of polymers for various applications.

ACS APPLIED POLYMER MATERIALS (2021)

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Article Chemistry, Physical