Microstructure of Flow-Driven Suspension of Hardspheres in Cylindrical Confinement: A Dynamical Density Functional Theory and Monte Carlo Study

Hsiu-Yu Yu; Zahera Jabeen; David M. Eckmann; Portonovo S. Ayyaswamy; Ravi Radhakrishnan

doi:10.1021/acs.langmuir.7b01860

Microstructure of Flow-Driven Suspension of Hardspheres in Cylindrical Confinement: A Dynamical Density Functional Theory and Monte Carlo Study

Langmuir ◽

10.1021/acs.langmuir.7b01860 ◽

2017 ◽

Vol 33 (42) ◽

pp. 11332-11344 ◽

Cited By ~ 8

Author(s):

Hsiu-Yu Yu ◽

Zahera Jabeen ◽

David M. Eckmann ◽

Portonovo S. Ayyaswamy ◽

Ravi Radhakrishnan

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Monte Carlo Study ◽

Functional Theory

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Density functional theory and Monte Carlo study of electronic, magnetic and magnetocaloric properties of iron cobalt nitrides

Journal of Crystal Growth ◽

10.1016/j.jcrysgro.2021.126497 ◽

2021 ◽

pp. 126497

Author(s):

M. Bessimou ◽

R. Masrour ◽

A. Jabar ◽

G. Kadim ◽

E.K. Hlil

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Monte Carlo Study ◽

Functional Theory ◽

Iron Cobalt ◽

Magnetocaloric Properties

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Enhanced nucleation of Al islands on H-dosed Si(100)-2×1 surface: A combined density functional theory and kinetic Monte Carlo study

Surface Science ◽

10.1016/j.susc.2013.07.003 ◽

2013 ◽

Vol 617 ◽

pp. 73-80 ◽

Cited By ~ 4

Author(s):

Marvin A. Albao ◽

Darwin B. Putungan ◽

Chia-Hsiu Hsu ◽

Feng-Chuan Chuang

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Kinetic Monte Carlo ◽

Monte Carlo Study ◽

Functional Theory

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Quantum Monte Carlo study of density-functional theory for a semiconducting wire

Physical Review B ◽

10.1103/physrevb.50.1779 ◽

1994 ◽

Vol 50 (3) ◽

pp. 1779-1791 ◽

Cited By ~ 13

Author(s):

W. Knorr ◽

R. W. Godby

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Quantum Monte Carlo ◽

Density Functional ◽

Monte Carlo Study ◽

Functional Theory

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A Benchmark Quantum Monte Carlo Study of Molecular Crystal Polymorphism: A Challenging Case for Density-Functional Theory

ACS Symposium Series - Advances in Quantum Monte Carlo ◽

10.1021/bk-2012-1094.ch009 ◽

2012 ◽

pp. 101-117 ◽

Cited By ~ 6

Author(s):

Mark A. Watson ◽

Kenta Hongo ◽

Toshiaki Iitaka ◽

Alán Aspuru-Guzik

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Quantum Monte Carlo ◽

Molecular Crystal ◽

Density Functional ◽

Monte Carlo Study ◽

Functional Theory ◽

Crystal Polymorphism

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Nonuniform temperature dependence of the reactivity of disordered VOx/κ-Al2O3(001) surfaces: A density functional theory based Monte Carlo study

The Journal of Chemical Physics ◽

10.1063/1.3021290 ◽

2008 ◽

Vol 129 (22) ◽

pp. 224710 ◽

Cited By ~ 5

Author(s):

Rémy Fortrie ◽

Tanya K. Todorova ◽

M. Verónica Ganduglia-Pirovano ◽

Joachim Sauer

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Temperature Dependence ◽

Density Functional ◽

Monte Carlo Study ◽

Nonuniform Temperature ◽

Functional Theory

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Cover Feature: Oxygen Reduction Reaction on Ag(111) in Alkaline Solution: A Combined Density Functional Theory and Kinetic Monte Carlo Study (ChemCatChem 3/2018)

ChemCatChem ◽

10.1002/cctc.201800091 ◽

2018 ◽

Vol 10 (3) ◽

pp. 486-486

Author(s):

Shizhong Liu ◽

Michael G. White ◽

Ping Liu

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

Alkaline Solution ◽

Density Functional ◽

Kinetic Monte Carlo ◽

Monte Carlo Study ◽

Reduction Reaction ◽

Functional Theory

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Ordering and phase separation in Gd-doped ceria: a combined DFT, cluster expansion and Monte Carlo study

Physical Chemistry Chemical Physics ◽

10.1039/c7cp04106c ◽

2017 ◽

Vol 19 (39) ◽

pp. 26606-26620 ◽

Cited By ~ 17

Author(s):

Pjotrs A. Žguns ◽

Andrei V. Ruban ◽

Natalia V. Skorodumova

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Phase Separation ◽

Dft Calculations ◽

Cluster Expansion ◽

Density Functional ◽

Oxygen Vacancies ◽

Monte Carlo Study ◽

Doped Ceria ◽

Functional Theory

Ordering of dopants and oxygen vacancies is studied for Gd-doped ceria (xGd ≤ 0.25) by means of a combined density functional theory (DFT) and cluster expansion approach, where the cluster interactions derived from DFT calculations are further used in Monte Carlo simulations.

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Atomic Arrangements of AuPt/Pt(111) and AuPd/Pd(111) Surface Alloys: A Combined Density Functional Theory and Monte Carlo Study

The Journal of Physical Chemistry C ◽

10.1021/jp1074384 ◽

2010 ◽

Vol 114 (49) ◽

pp. 21516-21523 ◽

Cited By ~ 21

Author(s):

J. Adam Stephens ◽

Hyung Chul Ham ◽

Gyeong S. Hwang

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Monte Carlo Study ◽

Surface Alloys ◽

Functional Theory

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Comparative Kinetic Monte Carlo Study of Acetic Acid Decomposition to Surface Carbon Species and Undesirable Byproducts on Pd(100) and Pd/Au(100) from Density Functional Theory-Based Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b05072 ◽

2017 ◽

Vol 121 (48) ◽

pp. 26733-26741 ◽

Cited By ~ 3

Author(s):

Yanping Huang ◽

Xiuqin Dong ◽

Yingzhe Yu ◽

Minhua Zhang

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Acetic Acid ◽

Density Functional ◽

Kinetic Monte Carlo ◽

Monte Carlo Study ◽

Acid Decomposition ◽

Functional Theory ◽

Surface Carbon ◽

Carbon Species

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Theoretical study of the ammonia nitridation rate on an Fe (100) surface: A combined density functional theory and kinetic Monte Carlo study

The Journal of Chemical Physics ◽

10.1063/1.4896610 ◽

2014 ◽

Vol 141 (13) ◽

pp. 134108 ◽

Cited By ~ 1

Author(s):

Sang Chul Yeo ◽

Yu Chieh Lo ◽

Ju Li ◽

Hyuck Mo Lee

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Theoretical Study ◽

Kinetic Monte Carlo ◽

Monte Carlo Study ◽

Functional Theory

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