Microscopic insights into the effects of interfacial dynamics and nanoconfinement on characteristics of calcium carbonate clusters within two-dimensional nanochannels

Jia-Ying Li, Rui-Tian Ma, Shi-Qi Zheng, Tian Xia and Hai-Bo Yi

Phys. Chem. Chem. Phys., 2025, 27, 3263
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Atomistic simulations of nucleation and growth of CaCO3 with the influence of inhibitors: A review

Yue Li, Hongbo Zeng and Hao Zhang

Materials Genome Engineering Advances, 2023, 1
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Study of the proton transfer during acidification of sodium salicylate based on ReaxFF molecular dynamics simulation

Ziru Fan and Xingjun Wang

Journal of Molecular Liquids, 2024, 414, 126213
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Effects of Surface Hydrophilicity and Heterogeneity on CO2 Conversion to H2CO3 in the Nanopores of Layered Materials

Nabankur Dasgupta, Tuan A. Ho, Susan B. Rempe and Yifeng Wang

J. Phys. Chem. C, 2024, 128, 5878
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Molecular simulations and FTIR spectroscopic studies on the hydration, dynamics, and dielectric properties of the aqueous potassium carbonate system at various temperatures from 278.15 K to 373.15 K

Ayoub Lahmidi, Sanaa Rabii, Soumia Chliyah, Samir Chtita, M’hammed El Kouali and Abdelkbir Errougui

Chemical Thermodynamics and Thermal Analysis, 2025, 19, 100195
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Effects of typical components of blast furnace slag on methane reforming with carbon dioxide: ReaxFF–MD and DFT studies

Xin Ru Wang, Xiang Jun Liu and Jun Cheng Wang

International Journal of Hydrogen Energy, 2025, 97, 1411
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Molecular Dynamics Simulations of Calcite Fracture in Water

Qiaoyi Wang, Jessica Rimsza, Jacob A. Harvey, Pania Newell, Michael Grünwald and Anastasia G. Ilgen

J. Phys. Chem. C, 2024, 128, 375
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A Multipole-Based Reactive Force Field for Hydrocarbons

Junben Weng, Hongqiang Cui, Da Zheng, Zhenhao Zhou, Dinglin Zhang, Huiying Chu, Anhui Wang and Guohui Li

J. Chem. Theory Comput., 2024, 20, 10045
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Pseudo-catalytic kinetics induced by electron withdrawal of Na ions for cellulose activation: A theoretical multiscale study

Youngoh Kim and Joonmyung Choi

Fuel, 2024, 364, 131097
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Study of the Influence of Na+ and Mg2+ on CaCO3 Cluster Nucleation and Growth Based on ReaxFF Molecular Dynamics Simulations

Qian Chen, Bei Wei, Jian Hou, Yongge Liu, Ermeng Zhao, Kang Zhou, Lian Duan, Minjunshi Xie and Zhehui Jin

J. Phys. Chem. Lett., 2026, 17, 105
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New insights into the early stage nucleation of calcium carbonate gels by reactive molecular dynamics simulations

Ling Qin, Xingtai Mao, Yifei Cui, Jiuwen Bao, Gaurav Sant, Tiefeng Chen, Peng Zhang, Xiaojian Gao and Mathieu Bauchy

The Journal of Chemical Physics, 2022, 157
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Unveiling the Formation Pathway of Vaterite from Amorphous Calcium Carbonate Using Metadynamics Simulations

Takumi Saito, Ippei Maruyama, Yuya Suda, Atsushi Teramoto, Ryoma Kitagaki and Takahiro Ohkubo

ACS Omega, 2025, 10, 17948
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Anomalous Thermal Effects on Fracture in Anhydrous Amorphous Calcium Carbonate

Jessica M. Rimsza and Anastasia G. Ilgen

J. Phys. Chem. C, 2024, 128, 1249
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Influence of Carbon Dioxide on Micro‐Cracking in Calcite: An Atomistic Scale Investigation

Fanyu Wu and Manman Hu

JGR Solid Earth, 2025, 130
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Ignition dynamics in glycolaldehyde flame catalyzed by Na and Mg ions: a theoretical multiscale approach

Youngoh Kim and Joonmyung Choi

Energy, 2025, 324, 136112
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Molecular dynamics investigation on CH4/CO2 reforming under the combined effects of various components of blast furnace slag

Xin Ru Wang and Xiang Jun Liu

International Journal of Hydrogen Energy, 2025, 175, 151368
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Hydrocarbon Generation Recrystallization of Carbonate Rocks and Its Geological Significance

Ming Zhong, Haiping Huang and Hong Zhang

SPE Journal, 2025, 30, 6160
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Self-Healing Versus Local Specific Density in Metalized-Film Polypropylene Capacitors: A Reactive Molecular Dynamics Investigation

Nadezhda A. Andreeva and Vitaly V. Chaban

J. Phys. Chem. C, 2026, 130, 5056
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Insight into the mechanism of H2O promoted CaCO3 decomposition in CO2 atmosphere

Chenguang Li and Xin Guo

Separation and Purification Technology, 2025, 357, 130067
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Molecular dynamics study on accelerated carbonation of cement-based materials by supercritical carbon dioxide

Lianjun Chen, Yuanhe Ning, Pengcheng Li, Gang Pan, Shizheng Bu and Li Gao

Journal of Building Engineering, 2025, 116, 114707
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Interaction mechanism of supercritical CO2 with shales and a new quantitative storage capacity evaluation method

Xuguang Dai, Chongtao Wei, Meng Wang, Ruying Ma, Yu Song, Junjian Zhang, Xiaoqi Wang, Xuan Shi and Veerle Vandeginste

Energy, 2023, 264, 126424
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Investigation of Carbonation Kinetics in Carbonated Cementitious Materials by Reactive Molecular Dynamics Simulations

Ling Qin, Qijie Xie, Jiuwen Bao, Gaurav Sant, Tiefeng Chen, Peng Zhang, Ditao Niu, Xiaojian Gao and Mathieu Bauchy

ACS Sustainable Chem. Eng., 2024, 12, 10075
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Hydrophobic Nanoconfinement Enhances CO2 Conversion to H2CO3

Nabankur Dasgupta, Tuan A. Ho, Susan B. Rempe and Yifeng Wang

J. Phys. Chem. Lett., 2023, 14, 1693
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Understanding the alkali fusion activation mechanism of quartz treated by sodium hydroxide at atomic level

Wei Ge, Hengheng Mao, Jun Chen, Hui Liu, Fanfei Min, Yi Zhu and Shaoxian Song

Chemical Physics, 2025, 591, 112586
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ReaxFF metadynamics reveals the localized passivation effects of carbonate ion on tricalcium silicate surface hydration

Mengxiang Fang, Ling Qin, Tong Guo, Hua Zang, Yongming Tu and Yuanhui Ji

Cement and Concrete Research, 2026, 203, 108179
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The study of carbonation mechanisms in cement matrix under carbon capture and storage condition: A multiscale study integrating reactive force field molecular dynamics simulation and experiments

Yujie Ying, Miaomiao Hu, Ming Liu, Mengyuan Liu and Jintang Guo

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2026, 743, 140559
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The Effect of Crystal Seeds on Calcium Carbonate Ion Pair Formation in Aqueous Solution: A ReaxFF Molecular Dynamics Study

Zhengjiang Wang, Yang Yang, Qi Jiang, Dalong Hu, Jiawei Li, Yan Su, Jing Wang, Yajuan Li, Wenbin Xing, Shoushen Wang, Jinlei Wang and Bin Zheng

Crystals, 2022, 12, 1547
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Calcium carbonate formation mechanism in MSHC revealed by molecular simulation

Jie Zhu, Dejian Shen, Baosheng Jin and Shengxing Wu

Molecular Simulation, 2024, 50, 653
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Stability discussion of metal carbonates in aqueous solution: Reactive force field and density functional theory

Cong Shen, Li Lin, Mu Lan, Xisan Chen and Wan Zhao

EPL, 2024, 147, 35002
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Sunlight to heal mortar cracks: Photocatalytic self-healing mortar

Yiming Zhou, Mohamed Elchalakani, Peng Du, Chuanzhi Sun, Zuhua Zhang and Hao Wang

Cement and Concrete Composites, 2023, 135, 104816
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Probing Carbon Mineralization Mechanisms in Pore and Bulk Fluids by Harnessing Architected Calcium Silicates

Hassnain Asgar, Nabankur Dasgupta, Tianhe Yin, Seung Ho Hahn, Ivan Kuzmenko, Adri C. T. van Duin and Greeshma Gadikota

Energy Fuels, 2025, 39, 8977
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Mineralization mechanism of carbon dioxide with illite interlayer cations using molecular dynamics simulation and experiments

Xuguang Dai, Chongtao Wei, Meng Wang, Yu Song, Ruifeng Chen, Xiaoqi Wang, Xuan Shi and Veerle Vandeginste

Journal of CO2 Utilization, 2022, 64, 102161
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Atomic Level Insight into the Nucleation of SnSe Thin Films Using Graphene Mask in Molecular Beam Epitaxy: ReaxFF Molecular Dynamics Simulations

Benazir Fazlioglu-Yalcin, Mengyi Wang, Nadire Nayir, Stephanie Law and Adri C. T. van Duin

J. Phys. Chem. C, 2024, 128, 14294
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The dissolution of metal carbonate precipitation under the external electric and magnetic fields: reactive force field molecular dynamics simulation

Cong Shen, Li Lin, Mu Lan, Zhijun Sun, Wan Zhao and Xisan Chen

J. Phys. D: Appl. Phys., 2024, 57, 505002
DOI: 10.1088/1361-6463/ad7a80

Computationally guided synthesis of carbon coated mesoporous silica materials

Nabankur Dasgupta, Qian Mao and Adri C.T. van Duin

Carbon, 2024, 221, 118891
DOI: 10.1016/j.carbon.2024.118891