Solvation Dynamics in Polar Solvents Studied by Means of RISM/Mode-Coupling Theory

2009 ◽  
Vol 113 (9) ◽  
pp. 2800-2804 ◽  
Author(s):  
Katsura Nishiyama ◽  
Tsuyoshi Yamaguchi ◽  
Fumio Hirata
Keyword(s):  
Mode Coupling ◽  
Solvation Dynamics ◽  
Coupling Theory ◽  
Mode Coupling Theory ◽  
Polar Solvents

Application of mode-coupling theory to solvation dynamics

1996 ◽  
Vol 54 (3) ◽  
pp. 2786-2796 ◽  
Author(s):  
Jangseok Ma ◽  
David Vanden Bout ◽  
Mark Berg
Keyword(s):  
Mode Coupling ◽  
Solvation Dynamics ◽  
Coupling Theory ◽  
Mode Coupling Theory

Polar solvation dynamics: A combination of the reference interaction-site model and mode-coupling theories

2004 ◽  
Vol 76 (1) ◽  
pp. 71-77 ◽  
Author(s):  
K. Nishiyama ◽  
T. Yamaguchi ◽  
Fumio Hirata ◽  
T. Okada
Keyword(s):  
Mode Coupling ◽  
Average Energy ◽  
Solvent System ◽  
Solvation Dynamics ◽  
Coupling Theory ◽  
Mode Coupling Theory ◽  
Time Duration ◽  
Interaction Site ◽  
Site Model ◽  
Reference Interaction Site

We employ the reference interaction-site model (RISM) theory for solvation dynamics of simple ions in acetonitrile. For the description of time evolution of solvent relaxation, we apply the mode-coupling theory recently developed by Yamaguchi and coworkers [Mol. Phys.101, 1211 (2003)]. The combination of the RISM/mode-coupling theory is used for the calculation of the dynamic response function, SS(t), which measures the relaxation of average energy of the solute-solvent system. SS(t) decays with the Gaussian plus underdamped curves in the time duration of first 1 ps, followed by slow, long-tailed components down to tens of picoseconds. We show that the RISM/mode-coupling framework is applicable rather well for the detailed description of solvation dynamics at the molecular level.

Solvation dynamics in water investigated by RISM/mode-coupling theory

2005 ◽  
Vol 119 (1-3) ◽  
pp. 63-66 ◽  
Author(s):  
Katsura Nishiyama ◽  
Tsuyoshi Yamaguchi ◽  
Fumio Hirata ◽  
Tadashi Okada
Keyword(s):  
Mode Coupling ◽  
Solvation Dynamics ◽  
Coupling Theory ◽  
Mode Coupling Theory

Solute Dependence of Polar Solvation Dynamics Studied by RISM/Mode-Coupling Theory

2004 ◽  
Vol 33 (6/7) ◽  
pp. 631-639 ◽  
Author(s):  
Katsura Nishiyama ◽  
Tsuyoshi Yamaguchi ◽  
Fumio Hirata ◽  
Tadashi Okada
Keyword(s):  
Mode Coupling ◽  
Solvation Dynamics ◽  
Coupling Theory ◽  
Mode Coupling Theory ◽  
Polar Solvation

scholarly journals Hard discs under steady shear: comparison of Brownian dynamics simulations and mode coupling theory

2009 ◽  
Vol 367 (1909) ◽  
pp. 5033-5050 ◽  
Author(s):  
Oliver Henrich ◽  
Fabian Weysser ◽  
Michael E. Cates ◽  
Matthias Fuchs
Keyword(s):  
Brownian Dynamics ◽  
Mode Coupling ◽  
Transition Density ◽  
Two Dimensions ◽  
Coupling Theory ◽  
Mode Coupling Theory ◽  
Stationary Structure ◽  
Homogeneous Shear Flow ◽  
Dynamics Simulations ◽  
Brownian Dynamics Simulations

Brownian dynamics simulations of bidisperse hard discs moving in two dimensions in a given steady and homogeneous shear flow are presented close to and above the glass transition density. The stationary structure functions and stresses of shear-melted glass are compared quantitatively to parameter-free numerical calculations of monodisperse hard discs using mode coupling theory within the integration through transients framework. Theory qualitatively explains the properties of the yielding glass but quantitatively overestimates the shear-driven stresses and structural anisotropies.

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