Structure, thermodynamics and diffusion in asymmetric binary mixtures: a molecular dynamics simulation study

ABSTRACT

Structural and thermodynamic properties as well as diffusion coefficients of binary fluid mixtures with asymmetry in mass, size, charge and their combinations have been studied using classical molecular dynamics simulations. The fluid mixture is modelled as spherical particles interacting via the Weeks–Chandler–Andersen and Coulomb potential. The diameter, charge and mass of the fluid particles are in the range 6–60 Å, 1–10e and 1—500 amu, respectively. Systematic variations in pair-correlation functions, thermodynamic properties as well as the self-diffusion coefficient are found with the size, charge and mass ratio of the particles. The self-diffusion coefficient for systems having more than one type of asymmetry is calculated and expressed in terms of diffusion coefficients of systems with only one type of asymmetry.

KEYWORDS:

• MD simulation
• excess free energy
• self-diffusion coefficient
• pair-correlation function

Acknowledgements

We gratefully acknowledge the financial support from CSIR, India, under Project No. 01(2513)/11/EMR-II. We also acknowledge the use of DST-FIST supported computational facility of the department as well as the central computing facility of the institute (Kosambi) during this work. We thank the anonymous reviewer for valuable suggestions.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

We gratefully acknowledge the financial support from the Council for Scientific and Industrial Research, India, under Project No. 01(2513)/11/EMR-II.