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molecular dynamics

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Journal Article

Structural variations along the apatite F-OH join: II. The role of hydrogen bonding in fluoridated teeth

John M. Hughes, Daniel Harlov, John Rakovan, Jamshid Ahmadi, Melanie J. Sieber
Published: 01 March 2025
American Mineralogist (2025) 110 (3): 408–413.
DOI: https://doi.org/10.2138/am-2024-9393
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Interfacial structure and acidity of the orthoclase (001) surface: Understanding the effect of the surface metal cation

Xi Zhang, Xiandong Liu, Yingchun Zhang, Xiancai Lu
Published: 01 March 2025
American Mineralogist (2025) 110 (3): 446–451.
DOI: https://doi.org/10.2138/am-2023-9207
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Interfacial interactions controlling adsorption of metal cations on montmorillonite

Ke Jin Li, Alfin Kurniawan, Georgios E. Christidis, Jia Yong He, Chun Hui Zhou
Published: 01 April 2024
American Mineralogist (2024) 109 (4): 633–655.
DOI: https://doi.org/10.2138/am-2022-8834
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Comment on “Reexamination of the structure of opal-A: A combined study of synchrotron X-ray diffraction and pair distribution function analysis”—Concerning opal

B.H.W.S. de Jong
Published: 01 February 2024
American Mineralogist (2024) 109 (2): 392–396.
DOI: https://doi.org/10.2138/am-2022-8863
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Equilibrium Sn isotope fractionation between aqueous Sn and Sn-bearing minerals: Constrained by first-principles calculations

Mingguang Sun, Ryan Mathur, Caihong Gao, Yanjing Chen, Shunda Yuan
Published: 01 February 2024
American Mineralogist (2024) 109 (2): 265–273.
DOI: https://doi.org/10.2138/am-2022-8804
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S 2 − and S 3 − radicals and the S 4 2 − polysulfide ion in lazurite, haüyne, and synthetic ultramarine blue revealed by resonance Raman spectroscopy

Stefan Farsang, Razvan Caracas, Takuji B.M. Adachi, Cédric Schnyder, Zoltán Zajacz
Published: 01 December 2023
American Mineralogist (2023) 108 (12): 2234–2243.
DOI: https://doi.org/10.2138/am-2022-8655
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Molecular dynamics simulation of dodecyl dimethyl benzyl ammonium cation-intercalated montmorillonite

Haotian Su, Yingchun Zhang, Jinhong Zhou, Qingfeng Hou
Journal: Clay Minerals
Published: 01 December 2023
Clay Minerals (2023) 58 (4): 415–423.
DOI: https://doi.org/10.1180/clm.2023.38
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Determination of Hansen Solubility Parameters of Raw Muscovite

Ming Weng, Xiuhua Wang
Published: 01 December 2023
Clays and Clay Minerals (2023) 71 (6): 673–683.
DOI: https://doi.org/10.1007/s42860-023-00263-3
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Effects of crystal chemistry on adsorption, occurrence, and mobility of water in palygorskite tunnels

Jinhong Zhou, Xiancai Lu, Lihu Zhang, Qin Li
Published: 01 November 2023
American Mineralogist (2023) 108 (11): 2065–2074.
DOI: https://doi.org/10.2138/am-2022-8762
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Molecular dynamics simulation of the coupling and distribution patterns of CO 2 sequestration and slit pore media

Jingling Xu, Gaoyang Chen, Ling Zan, Songwei Guo
Journal: AAPG Bulletin
Published: 01 November 2023
AAPG Bulletin (2023) 107 (11): 1933–1955.
DOI: https://doi.org/10.1306/07172322113
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Changes in the basic structure and strength deterioration of clay minerals with different hydration degrees

Jiyu Lin, Daoyong Wu, Jiwei Jia, Jing Yan, Lingtong Cai
Journal: Clay Minerals
Published: 06 October 2023
Clay Minerals (2023) 58 (3): 324–333.
DOI: https://doi.org/10.1180/clm.2023.29
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Structures and transport properties of supercritical SiO 2 -H 2 O and NaAlSi 3 O 8 -H 2 O fluids

Yicheng Sun, Xiandong Liu, Xiancai Lu
Published: 01 October 2023
American Mineralogist (2023) 108 (10): 1871–1880.
DOI: https://doi.org/10.2138/am-2022-8724
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Nudged elastic band calculations of the ( 4 H ) Si X hydrogarnet type defect in Mg 2 SiO 4 forsterite

Brent T. Poe, Maria Grazia Perna
Published: 01 May 2023
American Mineralogist (2023) 108 (5): 959–967.
DOI: https://doi.org/10.2138/am-2022-8449
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Atomic-scale characterization of the oxidation state of Ti in meteoritic hibonite: Implications for early solar system thermodynamics

Pierre-Marie Zanetta, Venkateswara Rao Manga, Yao-Jen Chang, Tarunika Ramprasad, Juliane Weber, John R. Beckett, Thomas J. Zega
Published: 01 May 2023
American Mineralogist (2023) 108 (5): 881–902.
DOI: https://doi.org/10.2138/am-2022-8311
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Characterization of vandenbrandeite: A potential alteration product of spent nuclear fuel

Victoria L. Frankland, Antoni E. Milodowski, Robert A. Lawrence, Marco Sacchi, David Read
Published: 03 April 2023
American Mineralogist (2023) 108 (4): 695–708.
DOI: https://doi.org/10.2138/am-2022-8272
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Montmorillonite as an Anti-Tuberculosis Rifampicin Drug Carrier: DFT and Experimental Study

Eva Scholtzová, Luboš Jankovič, Daniel Tunega
Published: 01 April 2023
Clays and Clay Minerals (2023) 71 (2): 229–241.
DOI: https://doi.org/10.1007/s42860-023-00245-5
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Niobium speciation in minerals revealed by L 2,3 -edges XANES spectroscopy

Quentin Bollaert, Mathieu Chassé, Hebatalla Elnaggar, Amélie Juhin, Alexandra Courtin, Laurence Galoisy, Cécile Quantin, Marius Retegan, Delphine Vantelon, Georges Calas
Published: 01 March 2023
American Mineralogist (2023) 108 (3): 595–605.
DOI: https://doi.org/10.2138/am-2022-8293
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Trace element partitioning between anhydrite, sulfate melt, and silicate melt

Michael C. Hutchinson, Richard A. Brooker, Jon D. Blundy, John H. Dilles, Charles T. Lewis
Published: 01 March 2023
American Mineralogist (2023) 108 (3): 514–529.
DOI: https://doi.org/10.2138/am-2022-8345
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Molecular Dynamics Simulation of Pore-Size Effects on Gas Adsorption Kinetics in Zeolites

Jeffery A. Greathouse, Matthew J. Paul, Guangping Xu, Matthew D. Powell
Published: 01 February 2023
Clays and Clay Minerals (2023) 71 (1): 54–73.
DOI: https://doi.org/10.1007/s42860-023-00231-x
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Molecular dynamics modelling of Na-montmorillonite subjected to uniaxial compression and unidirectional shearing

Ran Yuan, Wen-Ming Wang, Yi He, Yong Fang, Xi-Long Huang
Journal: Clay Minerals
Published: 25 January 2023
Clay Minerals (2022) 57 (3-4): 241–252.
DOI: https://doi.org/10.1180/clm.2022.42
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