Speciation in Aqueous MgSO4Fluids at High Pressures and High Temperatures from ab Initio Molecular Dynamics and Raman Spectroscopy

Sandro Jahn; Christian Schmidt

doi:10.1021/jp101749h

Speciation in Aqueous MgSO4Fluids at High Pressures and High Temperatures from ab Initio Molecular Dynamics and Raman Spectroscopy

The Journal of Physical Chemistry B ◽

10.1021/jp101749h ◽

2010 ◽

Vol 114 (47) ◽

pp. 15565-15572 ◽

Cited By ~ 34

Author(s):

Sandro Jahn ◽

Christian Schmidt

Keyword(s):

Molecular Dynamics ◽

Raman Spectroscopy ◽

Ab Initio ◽

High Temperatures ◽

High Pressures ◽

Ab Initio Molecular Dynamics

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Structural studies on fluid sulfur at high temperatures and high pressures: II. Molecular structure obtained by ab initio molecular dynamics simulations

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2019.01.021 ◽

2019 ◽

Vol 510 ◽

pp. 15-19

Author(s):

Shuji Munejiri ◽

Fuyuki Shimojo ◽

Kozo Hoshino ◽

Masanori Inui

Keyword(s):

Molecular Structure ◽

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

High Temperatures ◽

High Pressures ◽

Ab Initio Molecular Dynamics ◽

Structural Studies ◽

Dynamics Simulations

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Structure of Liquid Metals at High Temperatures and High Pressures: Studied by ab initio Molecular-Dynamics Simulations

The Review of High Pressure Science and Technology ◽

10.4131/jshpreview.18.343 ◽

2008 ◽

Vol 18 (4) ◽

pp. 343-350

Author(s):

Kozo HOSHINO

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

High Temperatures ◽

High Pressures ◽

Liquid Metals ◽

Dynamics Simulations ◽

Structure Of Liquid

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A prototypical ionic liquid explored by ab initio molecular dynamics and Raman spectroscopy

The Journal of Chemical Physics ◽

10.1063/1.4823824 ◽

2013 ◽

Vol 139 (14) ◽

pp. 144309 ◽

Cited By ~ 31

Author(s):

E. Bodo ◽

A. Sferrazza ◽

R. Caminiti ◽

S. Mangialardo ◽

P. Postorino

Keyword(s):

Molecular Dynamics ◽

Raman Spectroscopy ◽

Ionic Liquid ◽

Ab Initio ◽

Ab Initio Molecular Dynamics

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Structural and Vibrational Properties of Crystalline β ‐Octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine at High Temperatures: Ab Initio Molecular Dynamics Studies

ChemistrySelect ◽

10.1002/slct.201803385 ◽

2019 ◽

Vol 4 (14) ◽

pp. 4244-4250 ◽

Cited By ~ 1

Author(s):

Dong Xiang ◽

Guangfu Ji ◽

Weihua Zhu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

High Temperatures ◽

Ab Initio Molecular Dynamics ◽

Vibrational Properties

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Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C–H Region of DMSO as a Case Study

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.5b03323 ◽

2015 ◽

Vol 120 (8) ◽

pp. 1429-1436 ◽

Cited By ~ 26

Author(s):

Sean A. Fischer ◽

Tyler W. Ueltschi ◽

Patrick Z. El-Khoury ◽

Amanda L. Mifflin ◽

Wayne P. Hess ◽

...

Keyword(s):

Molecular Dynamics ◽

Raman Spectroscopy ◽

Ab Initio ◽

Normal Mode ◽

Normal Mode Analysis ◽

Ab Initio Molecular Dynamics ◽

Mode Analysis ◽

Infrared And Raman Spectroscopy

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Ab-initio molecular dynamics and vibrational Raman spectroscopy investigations of quartz polymorph at high temperature

The European Physical Journal B ◽

10.1140/epjb/e2017-80176-6 ◽

2017 ◽

Vol 90 (9) ◽

Cited By ~ 1

Author(s):

Hayet Sediki ◽

Patrick Simon ◽

Aomar Hadjadj ◽

Abdelghani M. Krallafa

Keyword(s):

Molecular Dynamics ◽

Raman Spectroscopy ◽

High Temperature ◽

Ab Initio ◽

Ab Initio Molecular Dynamics

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Ab initio molecular dynamics simulations study on initial decompositions of β‐HMX at high temperature coupled with high pressures

Journal of the Chinese Chemical Society ◽

10.1002/jccs.201800463 ◽

2019 ◽

Vol 66 (11) ◽

pp. 1429-1435 ◽

Cited By ~ 3

Author(s):

Dong Xiang ◽

Guangfu Ji ◽

Weihua Zhu

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

High Pressures ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Simulation of properties of liquid alkali metals at high temperatures and pressures by ab initio molecular dynamics method

Doklady Physics ◽

10.1134/s1028335815030039 ◽

2015 ◽

Vol 60 (3) ◽

pp. 105-108 ◽

Cited By ~ 5

Author(s):

A. A. Yuryev ◽

B. R. Gelchinski

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

High Temperatures ◽

Alkali Metals ◽

Molecular Dynamics Method ◽

Ab Initio Molecular Dynamics ◽

Liquid Alkali Metals ◽

Dynamics Method

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Study of local structure and ion dynamics in GdCl3 - Gd2O3 and KCl - GdCl3 - Gd2O3 melts: In situ Raman spectroscopy and ab initio molecular dynamics

Journal of Molecular Liquids ◽

10.1016/j.molliq.2019.112396 ◽

2020 ◽

Vol 301 ◽

pp. 112396 ◽

Cited By ~ 2

Author(s):

Dmitry O. Zakiryanov ◽

Irina D. Zakiryanova ◽

Nikolai K. Tkachev

Keyword(s):

Molecular Dynamics ◽

Raman Spectroscopy ◽

Ab Initio ◽

Local Structure ◽

Ab Initio Molecular Dynamics ◽

Ion Dynamics ◽

In Situ Raman Spectroscopy ◽

In Situ Raman

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Unraveling Local Structure of Molten Salts via X-ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.1c03786 ◽

2021 ◽

Author(s):

Santanu Roy ◽

Martin Brehm ◽

Shobha Sharma ◽

Fei Wu ◽

Dmitry S. Maltsev ◽

...

Keyword(s):

Molecular Dynamics ◽

Raman Spectroscopy ◽

Ab Initio ◽

Local Structure ◽

Molten Salts ◽

Ab Initio Molecular Dynamics ◽

X Ray ◽

X Ray Scattering ◽

Ray Scattering

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