Reactive Molecular Dynamics | List of Frontiers open access articles

Original Research

Published on 16 Aug 2023

Reactive molecular dynamics simulation on the disintegration of Kapton and Upilex-S during atomic oxygen impact

in Semiconducting Materials and Devices

Shiying Qiao
Lixiang Jiang
Haifu Jiang
Yuming Liu
Yanlin Xu
Zilong Jiao
Naiyuan Cui
Lu Wang

Frontiers in Materials

doi 10.3389/fmats.2023.1234455

3,052 views
11 citations

Original Research

Published on 29 Sep 2020

Mechanical Properties and Microstructure of Reinforced Passivation Film: A Reactive Molecular Dynamics Study

in Computational Materials Science

Lanqin Wang
Mengmeng Li
Zhipeng Li
Xiaoqian Xu
Muhan Wang
Pan Wang
Xiaoxia Hu
Yue Zhang
Xinpeng Wang

Frontiers in Materials

doi 10.3389/fmats.2020.523126

4,320 views
6 citations

Original Research

Published on 23 Jun 2020

Structure, Reactivity, and Mechanical Properties of Sustainable Geopolymer Material: A Reactive Molecular Dynamics Study

in Structural Materials

Zhipeng Li
Jinglin Zhang
Muhan Wang

Frontiers in Materials

doi 10.3389/fmats.2020.00069

6,252 views
30 citations

Original Research

Published on 13 Feb 2024

Molecular mechanism of cleavage of SARS-CoV-2 spike protein by plasma generated RONS

in Interdisciplinary Physics

Shihao Tan
Haiwei Zhu
Dawei Liu
Song Zhang
Hongxiang Chen

Frontiers in Physics

doi 10.3389/fphy.2024.1357639

2,823 views
3 citations

Original Research

Accepted on 05 Jan 2026

Parametrizing reaction probabilities for proton transfers in protic ionic liquids

in Inorganic Chemistry

Márta Gődény
Christian Schröder

Frontiers in Chemistry

280 views

Original Research

Published on 18 Feb 2021

Insight Into the Strengthening Mechanism of the Al-Induced Cross-Linked Calcium Aluminosilicate Hydrate Gel: A Molecular Dynamics Study

in Computational Materials Science

Gaozhan Zhang
Yang Li
Jun Yang
Qingjun Ding
Daosheng Sun

Frontiers in Materials

doi 10.3389/fmats.2020.611568

6,558 views
30 citations

Articles

Reactive molecular dynamics simulation on the disintegration of Kapton and Upilex-S during atomic oxygen impact

Mechanical Properties and Microstructure of Reinforced Passivation Film: A Reactive Molecular Dynamics Study

Structure, Reactivity, and Mechanical Properties of Sustainable Geopolymer Material: A Reactive Molecular Dynamics Study

Molecular mechanism of cleavage of SARS-CoV-2 spike protein by plasma generated RONS

Parametrizing reaction probabilities for proton transfers in protic ionic liquids

Insight Into the Strengthening Mechanism of the Al-Induced Cross-Linked Calcium Aluminosilicate Hydrate Gel: A Molecular Dynamics Study