Rotational dynamics of polyatomic ions in aqueous solutions: From continuum model to mode-coupling theory, aided by computer simulations

2018 ◽  
Vol 148 (22) ◽  
pp. 224504 ◽  
Author(s):  
Puja Banerjee ◽  
Biman Bagchi
Keyword(s):  
Aqueous Solutions ◽  
Computer Simulations ◽  
Mode Coupling ◽  
Continuum Model ◽  
Rotational Dynamics ◽  
Coupling Theory ◽  
Mode Coupling Theory ◽  
Polyatomic Ions

Dynamics of a Supercooled Lennard-Jones System: Qualitative and Quantitative Tests of Mode-Coupling Theory

1997 ◽  
Vol 126 ◽  
pp. 35-42 ◽  
Author(s):  
Walter Kob ◽  
Markus Nauroth ◽  
Hans C. Andersen
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulations ◽  
Low Temperatures ◽  
Mode Coupling ◽  
Coupling Theory ◽  
Mode Coupling Theory ◽  
Qualitative And Quantitative ◽  
Lennard Jones ◽  
Coupling Equations ◽  
Universal Properties

Using molecular dynamics computer simulations, we investigate the dynamics of a binary Lennard-Jones system at low temperatures. We show that this dynamics can be described well by mode-coupling theory. By solving numerically the mode-coupling equations for this system, we demonstrate that the theory is not only able to correctly predict the universal properties of this dynamics but also the nonuniversal properties.

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.

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

scholarly journals Mode-coupling analysis of residual stresses in colloidal glasses

Soft Matter ◽  
2014 ◽  
Vol 10 (27) ◽  
pp. 4822-4832 ◽  
Author(s):  
S. Fritschi ◽  
M. Fuchs ◽  
Th. Voigtmann
Keyword(s):  
Glass Transition ◽  
Shear Flow ◽  
Residual Stresses ◽  
Mode Coupling ◽  
Nonlinear Response ◽  
Density Fluctuations ◽  
Coupling Theory ◽  
Mode Coupling Theory ◽  
Coupling Analysis ◽  
Soft Glasses

Soft glasses produced after the cessation of shear flow exhibit persistent residual stresses. Mode coupling theory of the glass transition explains their history dependence in terms of nonequilibrium, nonlinear-response relaxation of density fluctuations.

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