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Molecular Dynamics Study of Thermodynamic Scaling of the Glass-Transition Dynamics in Ionic Liquids Over Wide Temperature and Pressure Ranges

Molecular Dynamics Study of Thermodynamic Scaling of the Glass-Transition Dynamics in Ionic Liquids Over Wide Temperature and Pressure Ranges

J Habasaki, R Casalini, K L Ngai

J Phys Chem B. 2010 Mar 25;114(11):3902-11.

PMID: 20184305

Abstract:

Experimentally, superpositioning of dynamic properties such as viscosity, relaxation times, or diffusion coefficients under different conditions of temperature T, pressure P, and volume V by the scaling variable TV(gamma) (where gamma is a material constant) has been reported as a general feature of many kinds of glass-forming materials. In the present work, molecular dynamics (MD) simulations have been performed to study the scaling of dynamics near the glass-transition regime of ionic liquids. Scaling in the simulated 1-ethyl-3-methylimidazolium nitrate (EMIM-NO(3)) system has been tested over wide ranges of temperatures and pressures. TV(gamma) scaling of the dynamics is well described by master curves with gamma = 4.0 +/- 0.2 and 3.8 +/- 0.2 for cation and anion, respectively. Structures and Coulombic terms of the corresponding states are found to be quite similar. The temperature and pressure dependence of the pair correlation function show similar trends and therefore can be superpositioned onto the master curve. Although the behaviors with gamma = 4 might be expected from the relation, gamma = n/3, for the dynamics with the soft-core-type potential U = epsilon(sigma/r)(n), with n = 12, pair potentials used in the MD simulation have a more complex form, and not all the repulsive terms can play their roles in the heterogeneous structures determined by ion-ion interactions. Scaling is related to the common part of effective potentials related to the pair correlation functions, including the many-body effect in real space.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP143314141	1-Ethyl-3-methylimidazolium nitrate		143314-14-1	Price

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