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molecular dynamics

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Journal Article

Complexions and stoichiometry of the 60.8°//[100](011) symmetrical tilt grain boundary in Mg 2 SiO 4 forsterite: A combined empirical potential and first-principles study

Jean Furstoss, Pierre Hirel, Philippe Carrez, Patrick Cordier
Published: 01 November 2022
American Mineralogist (2022) 107 (11): 2034–2043.
DOI: https://doi.org/10.2138/am-2022-8420
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Topology and Rigidity of Silicate Melts and Glasses

Matthieu Micoulaut, Mathieu Bauchy
Published: 01 May 2022
Reviews in Mineralogy and Geochemistry (2022) 87 (1): 163–191.
DOI: https://doi.org/10.2138/rmg.2022.87.04
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Molecular Simulations of Oxide and Silicate Melts and Glasses

Sandro Jahn
Published: 01 May 2022
Reviews in Mineralogy and Geochemistry (2022) 87 (1): 193–227.
DOI: https://doi.org/10.2138/rmg.2022.87.05
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Biomarkers in the Precambrian: Earth’s Ancient Sedimentary Record of Life

Christian Hallmann, Katherine L. French, Jochen J. Brocks
Journal: Elements
Published: 01 April 2022
Elements (2022) 18 (2): 93–99.
DOI: https://doi.org/10.2138/gselements.18.2.93
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Biomarkers: Molecular Tools to Study Life, Environment, and Climate

Sebastian Naeher, Xingqian Cui, Roger E. Summons
Journal: Elements
Published: 01 April 2022
Elements (2022) 18 (2): 79–85.
DOI: https://doi.org/10.2138/gselements.18.2.79
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Advancing Analytical Frontiers in Molecular Organic Biomarker Research Through Spatial and Mass Resolution

Amy M. McKenna, Paul D. Zander, Lars Wörmer
Journal: Elements
Published: 01 April 2022
Elements (2022) 18 (2): 107–113.
DOI: https://doi.org/10.2138/gselements.18.2.107
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Biomarkers in Extreme Environments on Earth and the Search for Extraterrestrial Life in Our Solar System

Florence Schubotz, Mark A. Sephton, Sylvie Derenne
Journal: Elements
Published: 01 April 2022
Elements (2022) 18 (2): 100–106.
DOI: https://doi.org/10.2138/gselements.18.2.100
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Gold speciation in hydrothermal fluids revealed by in situ high energy resolution X-ray absorption spectroscopy

Gleb S. Pokrovski, Elsa Desmaele, Clément Laskar, Elena F. Bazarkina, Denis Testemale, Jean-Louis Hazemann, Rodolphe Vuilleumier, Ari Paavo Seitsonen, Guillaume Ferlat, Antonino Marco Saitta
Published: 01 March 2022
American Mineralogist (2022) 107 (3): 369–376.
DOI: https://doi.org/10.2138/am-2022-8008
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Effect of Polar Molecule Aggregation on the Stability of Crude Oil/Water Interface: A Molecular Simulation Study

Xinming Zhao, Minmin Xia, Peng Li, Jianwei Wang, Yunfei Xu, Shijun Guo
Journal: Lithosphere
Publisher: GSW
Published: 11 November 2021
Lithosphere (2021) 2021 (Special 4): 8465197.
DOI: https://doi.org/10.2113/2021/8465197
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First-principles Molecular Dynamics maps out complete mineral surface acidity landscape

Kevin Leung
Published: 01 November 2021
American Mineralogist (2021) 106 (11): 1705–1706.
DOI: https://doi.org/10.2138/am-2022-7991
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Interfacial structures and acidity constants of goethite from first-principles Molecular Dynamics simulations

Yingchun Zhang, Xiandong Liu, Jun Cheng, Xiancai Lu
Published: 01 November 2021
American Mineralogist (2021) 106 (11): 1736–1743.
DOI: https://doi.org/10.2138/am-2021-7835
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Enhancement of Heavy Oil Recovery with High CO 2 Injection Rates in Silica Nanochannel

Shuo Zhang, Yanyu Zhang, Xiaofei Sun
Journal: Lithosphere
Publisher: GSW
Published: 21 September 2021
Lithosphere (2021) 2021 (Special 1): 3363280.
DOI: https://doi.org/10.2113/2021/3363280
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Crystal structure of Ag-exchanged levyne intergrown with erionite: Single-crystal X-ray diffraction and Molecular Dynamics simulations

Georgia Cametti, Sergey V. Churakov
Published: 01 November 2020
American Mineralogist (2020) 105 (11): 1631–1638.
DOI: https://doi.org/10.2138/am-2020-7500
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Density and sound velocity of liquid Fe-S alloys at Earth's outer core P-T conditions

Jie Fu, Lingzhi Cao, Xiangmei Duan, Anatoly B. Belonoshko
Published: 01 September 2020
American Mineralogist (2020) 105 (9): 1349–1354.
DOI: https://doi.org/10.2138/am-2020-7349
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A novel method for solving the impact of clay on concrete workability: dimensional design and mechanism analysis

Xiao Liu, Qian Xu, Xiaoyu Ma, Yunsheng Zheng, Lei Lu, Xiabing Bai
Journal: Clay Minerals
Published: 02 April 2020
Clay Minerals (2020) 55 (1): 53–62.
DOI: https://doi.org/10.1180/clm.2020.9
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Computer modeling of apparently straight bond angles: The intriguing case of all-silica ferrierite

Federica Trudu, Gloria Tabacchi, Ettore Fois
Published: 01 November 2019
American Mineralogist (2019) 104 (11): 1546–1555.
DOI: https://doi.org/10.2138/am-2019-6951
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Defect and temperature effects on the mechanical properties of kaolinite: a molecular dynamics study

H. Yang, Z.F. Han, J. Hu, M.C. He
Journal: Clay Minerals
Published: 24 May 2019
Clay Minerals (2019) 54 (2): 153–159.
DOI: https://doi.org/10.1180/clm.2019.22
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Adsorption of 5-aminosalicylic acid on kaolinite surfaces at a molecular level

Mahmoud E. Awad, Elizabeth Escamilla-Roa, Ana Borrego-Sánchez, César Viseras, Alfonso Hernández-Laguna, C. Ignacio Sainz-Díaz
Journal: Clay Minerals
Published: 01 March 2019
Clay Minerals (2019) 54 (1): 49–56.
DOI: https://doi.org/10.1180/clm.2019.13
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Interatomic potentials of Mg ions in aqueous solutions: structure and dehydration kinetics

Xinxing Zhang, Pedro Alvarez-Lloret, Greg Chass, Devis Di Tommaso
Published: 01 March 2019
European Journal of Mineralogy (2019) 31 (2): 275–287.
DOI: https://doi.org/10.1127/ejm/2019/0031-2815
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Includes: Supplemental Content
Journal Article

Liquid properties in the Fe-FeS system under moderate pressure: Tool box to model small planetary cores

Guillaume Morard, Johann Bouchet, Attilio Rivoldini, Daniele Antonangeli, Mathilde Roberge, Eglantine Boulard, Adrien Denoeud, Mohamed Mezouar
Published: 01 November 2018
American Mineralogist (2018) 103 (11): 1770–1779.
DOI: https://doi.org/10.2138/am-2018-6405
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