The nature of NaCl?H 2 O deep fluids from ab initio molecular dynamics at 0.5?4.5 GPa, 20?800?C, and 1?14 m NaCl

被引：0

作者：

Fowler, Sarah Jane ^{[1
]}

Sherman, David M. ^{[1
]}

机构：

[1] Univ Bristol, Sch Earth Sci, Wills Mem Bldg,Queens Rd, Bristol BS8 1RJ, Avon, England

来源：

GEOCHIMICA ET COSMOCHIMICA ACTA | 2020年 / 277卷

基金：

英国自然环境研究理事会;

关键词：

DENSITY-FUNCTIONAL THEORY; 1ST PRINCIPLES SIMULATIONS; GENERALIZED GRADIENT APPROXIMATION; THERMODYNAMIC PROPERTIES; LIQUID WATER; PHASE-EQUILIBRIA; SODIUM-CHLORIDE; HIGH-PRESSURES; SALINE FLUIDS; VOLUMETRIC PROPERTIES;

D O I：

暂无

中图分类号：

P3 [地球物理学]; P59 [地球化学];

学科分类号：

0708 ; 070902 ;

摘要：

引用

页码：243 / 264

页数：22

共 50 条

[21] Ab initio molecular dynamics of H-2 desorption from Si(100)-2x1
daSilva, AJR
Radeke, MR
Carter, EA
SURFACE SCIENCE, 1997, 381 (2-3) : L628 - L635
[22] High solubility of gold in H2S-H2O ± NaCl fluids at 100-200 MPa and 600-800 °C: A synthetic fluid inclusion study
Hu, Maokang
Chou, I-Ming
Wang, Ruoheng
Shang, Linbo
Chen, Chen
GEOCHIMICA ET COSMOCHIMICA ACTA, 2022, 330 : 116 - 130
[23] Solubility of CePO4 monazite and YPO4 xenotime in H2O and H2O-NaCl at 800 °C and 1 GPa: Implications for REE and Y transport during high-grade metamorphism
Tropper, Peter
Manning, Craig E.
Harlov, Daniel E.
CHEMICAL GEOLOGY, 2011, 282 (1-2) : 58 - 66
[24] Long live vinylidene!: A new view of the H2C=C:: → HCCH rearrangement from ab initio molecular dynamics
Hayes, RL
Fattal, E
Govind, N
Carter, EA
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (04) : 641 - 657
[25] Equation of state of the H2O, CO2, and H2O-CO2 systems up to 10 GPa and 2573.15 K:: Molecular dynamics simulations with ab initio potential surface
Duan, ZH
Zhang, ZG
GEOCHIMICA ET COSMOCHIMICA ACTA, 2006, 70 (09) : 2311 - 2324
[26] Water-Mediated Proton Hopping Mechanisms at the SnO2(110)/H2O Interface from Ab Initio Deep Potential Molecular Dynamics
Jia, Mei
Zhuang, Yong-Bin
Wang, Feng
Zhang, Chao
Cheng, Jun
PRECISION CHEMISTRY, 2024,
[27] The solubility behavior of CePO4 and YPO4 in H2O-NaCl at 800°C and 1 GPa: Implications for the role of brines for REE transport during high-grade metamorphism
Tropper, P.
Manning, C. E.
Harlov, D. E.
GEOCHIMICA ET COSMOCHIMICA ACTA, 2010, 74 (12) : A1057 - A1057
[28] Vibrational mode frequencies of silica species in SiO2-H2O liquids and glasses from ab initio molecular dynamics
Spiekermann, Georg
Steele-MacInnis, Matthew
Schmidt, Christian
Jahn, Sandro
JOURNAL OF CHEMICAL PHYSICS, 2012, 136 (15):
[29] Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations
Federico Grasselli
Lars Stixrude
Stefano Baroni
Nature Communications, 11
[30] Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations
Grasselli, Federico
Stixrude, Lars
Baroni, Stefano
NATURE COMMUNICATIONS, 2020, 11 (01)

← 1 2 3 4 5 →