Comparison of X-ray reflectivity and ab initio molecular dynamics structures of the corundum-water and graphene-electrolyte interfaces

被引：0

作者：

Harmon, Katherine ^{[6
]}

Letchworth-Weaver, Kendra ^{[3
]}

Bylaska, Eric ^{[4
]}

Gaiduk, Alex ^{[7
]}

Giberti, Federico ^{[7
]}

Lee, Sang Soo ^{[2
]}

Fister, Timothy ^{[2
]}

Weare, John ^{[8
]}

Bedzyk, Michael ^{[5
]}

Galli, Giulia ^{[7
]}

Chan, Maria ^{[3
]}

Fenter, Paul ^{[1
]}

机构：

[1] Argonne Natl Lab, CSE Bldg 200, Lemont, IL USA

[2] Argonne Natl Lab, Chem Sci & Engn, Lemont, IL USA

[3] Argonne Natl Lab, Nanosci & Technol, Lemont, IL USA

[4] Batelle Pacific NW Natl Lab, Richland, WA USA

[5] Northwestern Univ, Dept Mat Sci, Evanston, IL 60208 USA

[6] Northwestern Univ, Appl Phys, Evanston, IL USA

[7] Univ Chicago, Mol Engn Inst, Jones Lab 215, Chicago, IL 60637 USA

[8] Univ Calif San Diego, Chem & Biochem, San Diego, CA 92103 USA

来源：

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2018年 / 255卷

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

141

引用

页数：2

共 50 条

[1] Insights on the Structural and Dynamic Properties of Corundum-Water Interfaces from First-Principle Molecular Dynamics
Ridley, Moira K.
Tunega, Daniel
JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 125 (01): : 295 - 309
[2] Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics
Hura, G
Russo, D
Glaeser, RM
Head-Gordon, T
Krack, M
Parrinello, M
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2003, 5 (10) : 1981 - 1991
[3] Liquid boron: X-ray measurements and ab initio molecular dynamics simulations
Price, David L.
Alatas, Ahmet
Hennet, Louis
Jakse, Noel
Krishnan, Shankar
Pasturel, Alain
Pozdnyakova, Irina
Saboungi, Marie-Louise
Said, Ayman
Scheunemann, Richard
Schirmacher, Walter
Sinn, Harald
PHYSICAL REVIEW B, 2009, 79 (13):
[4] Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data
Harmon, Katherine J.
Letchworth-Weaver, Kendra
Gaiduk, Alex P.
Giberti, Federico
Gygi, Francois
Chan, Maria K. Y.
Fenter, Paul
Galli, Giulia
PHYSICAL REVIEW MATERIALS, 2020, 4 (11):
[5] Simulations of the Quartz(10(1)over-bar1)/Water Interface: A Comparison of Classical Force Fields, Ab Initio Molecular Dynamics, and X-ray Reflectivity Experiments
Skelton, A. A.
Fenter, P.
Kubicki, J. D.
Wesolowski, D. J.
Cummings, P. T.
JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (05): : 2076 - 2088
[6] Ab initio x-ray scattering of liquid water
Krack, M
Gambirasio, A
Parrinello, M
JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (20): : 9409 - 9412
[7] Hydration Structure of the Barite (001)-Water Interface: Comparison of X-ray Reflectivity with Molecular Dynamics Simulations
Bracco, Jacquelyn N.
Lee, Sang Soo
Stubbs, Joanne E.
Eng, Peter J.
Heberling, Frank
Fenter, Paul
Stack, Andrew G.
JOURNAL OF PHYSICAL CHEMISTRY C, 2017, 121 (22): : 12236 - 12248
[8] Structural investigation of water-acetonitrile mixtures:: An ab initio, molecular dynamics and X-ray diffraction study
Bakó, I
Megyes, T
Pálinkás, G
CHEMICAL PHYSICS, 2005, 316 (1-3) : 235 - 244
[9] Air/water and silica/water interfaces characterized by Ab Initio Molecular Dynamics
Pezzotti, Simone
Galimberti, Daria Ruth
Brigiano, Flavio Siro
Gaigeot, Marie
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 255
[10] Structural water in amorphous carbonate minerals: ab initio molecular dynamics simulations of X-ray pair distribution experiments
Prange, Micah P.
Mergelsberg, Sebastian T.
Kerisit, Sebastien N.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 25 (09) : 6768 - 6779

← 1 2 3 4 5 →