Local Density Inhomogeneities and Dynamics in Supercritical Water:  A Molecular Dynamics Simulation Approach

Ioannis Skarmoutsos; Jannis Samios

doi:10.1021/jp060955p

Local Density Inhomogeneities and Dynamics in Supercritical Water: A Molecular Dynamics Simulation Approach

The Journal of Physical Chemistry B ◽

10.1021/jp060955p ◽

2006 ◽

Vol 110 (43) ◽

pp. 21931-21937 ◽

Cited By ~ 20

Author(s):

Ioannis Skarmoutsos ◽

Jannis Samios

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Local Density ◽

Dynamics Simulation ◽

Simulation Approach ◽

Density Inhomogeneities

Download Full-text

The Effect of Intermolecular Interactions on Local Density Inhomogeneities and Related Dynamics in Pure Supercritical Fluids. A Comparative Molecular Dynamics Simulation Study

The Journal of Physical Chemistry B ◽

10.1021/jp809271n ◽

2009 ◽

Vol 113 (9) ◽

pp. 2783-2793 ◽

Cited By ~ 25

Author(s):

Ioannis Skarmoutsos ◽

Dimitris Dellis ◽

Jannis Samios

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Intermolecular Interactions ◽

Supercritical Fluids ◽

Simulation Study ◽

Local Density ◽

Dynamics Simulation ◽

Density Inhomogeneities

Download Full-text

Rational Design and Engineering of a Mutant Variant of Urate Oxidase as a Therapeutic Enzyme: A Molecular Dynamics Simulation Approach

Current Computer - Aided Drug Design ◽

10.2174/1573409912666160906093025 ◽

2017 ◽

Vol 13 (1) ◽

pp. 30-38

Author(s):

Sajjad Ahrari ◽

Fatemeh Dabbagh ◽

Sobhan Ahrari ◽

Younes Ghasemi ◽

Navid Mogharrab ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Rational Design ◽

Dynamics Simulation ◽

Urate Oxidase ◽

Simulation Approach ◽

Mutant Variant

Download Full-text

Distribution and Transport of CO2 in Hydrated Hyperbranched Poly(ethylenimine) Membranes: A Molecular Dynamics Simulation Approach

ACS Omega ◽

10.1021/acsomega.0c05923 ◽

2021 ◽

Vol 6 (4) ◽

pp. 3390-3398

Author(s):

Kyung Il Kim ◽

Robin Lawler ◽

Hyun June Moon ◽

Pavithra Narayanan ◽

Miles A. Sakwa-Novak ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Simulation Approach ◽

Hyperbranched Poly

Download Full-text

H2 and CO production through coking wastewater in supercritical water condition: ReaxFF reactive molecular dynamics simulation

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2017.03.164 ◽

2017 ◽

Vol 42 (15) ◽

pp. 9667-9678 ◽

Cited By ~ 17

Author(s):

Dandan Jiang ◽

Yan Wang ◽

Ming Zhang ◽

Jinli Zhang ◽

Wei Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Dynamics Simulation ◽

Coking Wastewater ◽

Water Condition ◽

Reactive Molecular Dynamics

Download Full-text

Solvation shell dynamics of supercritical water–cyclohexane mixtures in relation to the translational and rotational dynamics as studied by molecular dynamics simulation

AIP Advances ◽

10.1063/5.0057093 ◽

2021 ◽

Vol 11 (7) ◽

pp. 075219

Author(s):

Ken Yoshida ◽

Haruka Yoshioka

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Solvation Shell ◽

Rotational Dynamics ◽

Dynamics Simulation ◽

Shell Dynamics

Download Full-text

Molecular dynamics simulation on ion-pair association of NaCl from ambient to supercritical water

Fluid Phase Equilibria ◽

10.1016/j.fluid.2010.05.012 ◽

2010 ◽

Vol 297 (2) ◽

pp. 227-235 ◽

Cited By ~ 26

Author(s):

Kazuko Yui ◽

Masaki Sakuma ◽

Toshitaka Funazukuri

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Ion Pair ◽

Dynamics Simulation

Download Full-text

Interaction of water with α,α-trehalose in solution: molecular dynamics simulation approach

Journal of the Chemical Society Faraday Transactions ◽

10.1039/ft9949002731 ◽

1994 ◽

Vol 90 (18) ◽

pp. 2731-2735 ◽

Cited By ~ 90

Author(s):

Maria C. Donnamaria ◽

Eduardo I. Howard ◽

J. Raul Grigera

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Simulation Approach

Download Full-text

Molecular dynamics simulation study of hydration of uranyl nitrate in supercritical water: Dissecting the effect of uranyl ion concentration from solvent density

Chemical Physics ◽

10.1016/j.chemphys.2017.09.001 ◽

2017 ◽

Vol 495 ◽

pp. 48-58 ◽

Cited By ~ 2

Author(s):

Manish Chopra ◽

Niharendu Choudhury

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Water ◽

Simulation Study ◽

Uranyl Nitrate ◽

Uranyl Ion ◽

Ion Concentration ◽

Dynamics Simulation ◽

Solvent Density

Download Full-text

Characterization of the molten globule state of retinol-binding protein using a molecular dynamics simulation approach

FEBS Journal ◽

10.1111/j.1742-4658.2005.04898.x ◽

2005 ◽

Vol 272 (18) ◽

pp. 4826-4838 ◽

Cited By ~ 8

Author(s):

Emanuele Paci ◽

Lesley H. Greene ◽

Rachel M. Jones ◽

Lorna J. Smith

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Binding Protein ◽

Molten Globule ◽

Retinol Binding Protein ◽

Dynamics Simulation ◽

Simulation Approach ◽

Molten Globule State

Download Full-text

Effect of monomeric sequence on transport properties of d-glucose and ascorbic acid in poly(VP-co-HEMA) hydrogels with various water contents: molecular dynamics simulation approach

Theoretical Chemistry Accounts ◽

10.1007/s00214-012-1206-y ◽

2012 ◽

Vol 131 (4) ◽

Cited By ~ 9

Author(s):

Seung Geol Lee ◽

Wonsang Koh ◽

Giuseppe F. Brunello ◽

Ji Il Choi ◽

David G. Bucknall ◽

...

Keyword(s):

Molecular Dynamics ◽

Ascorbic Acid ◽

Molecular Dynamics Simulation ◽

Transport Properties ◽

Dynamics Simulation ◽

Simulation Approach ◽

Water Contents

Download Full-text