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Research article

First published 2019-3

Optimizing the performance of reactive molecular dynamics simulations for many-core architectures

Hasan Metin Aktulga, Chris Knight, Paul Coffman [...]

The International Journal of High Performance Computing Applications

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Research article

First published 2025

Quantitative analysis of reactive dye–cellulose affinity via molecular dynamics simulations verified by diffusion experiments

Hongxia Long, Wei Wu, Hong Xu [...]

Textile Research Journal

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Research article

First published 2021-8

Reactive molecular dynamics simulation on the pyrolysis characteristics of epoxy resin under the effect of partial discharge active products

YQ Xing, JK Chi, M Xiao

High Performance Polymers

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Research article

First published 2022-7

Insights into the effect of high temperature on the shear behavior of the calcium silicate hydrate by reactive molecular dynamics simulations

Yao Zhang, Shaoqi Zhang, Qing Chen [...]

International Journal of Damage Mechanics

Open access

Research article

First published 2023-1

New insights into the pyrolysis of n -tetradecane using ReaxFF molecular dynamics simulations: Implications for understanding the thermal cracking of subsurface crude oil

Meijun Li, Qiuya Han, Xiaoqiang Liu [...]

Energy Exploration & Exploitation

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Research article

First published 2024-3

Level dyeing property and aggregation morphology of reactive black 5 on cotton fabric in a salt-free and less-water dyeing system

Qiushuang Hu, Liujun Pei, Jifang Shen [...]

Textile Research Journal

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Research article

First published 2008-02

De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers

Aiichiro Nakano, Rajiv K. Kalia, Ken-ichi Nomura [...]

The International Journal of High Performance Computing Applications

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Research article

First published 2022-12

Mechanism of chemical and mechanical mutual promotion in photocatalysis-assisted chemical mechanical polishing for single-crystal SiC

Yan He, Zewei Yuan, Meiling Tang [...]

Proceedings of the Institution of Mechanical Engineers,Part C: Journal of Mechanical Engineering Science

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Research article

First published 2021-5

Improvement in surface quality of diamond-turned aluminium substrate by using hydrogen peroxide: a molecular dynamics simulation study

Prabhat Ranjan, Anuj Sharma, R. Balasubramaniam

Journal of Micromanufacturing

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Other

First published 2011-8

Combined experimental and simulation study of the cure kinetics of DCPD

Michael Aldridge, Chandreshekar Shankar, Changgua Zhen [...]

Journal of Composite Materials

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