Potential-energy landscapes of simple liquids.
Changes in the potential-energy surface as a function of the range and curvature of the pair potential are studied using isothermal-isobaric ensemble Monte Carlo simulations of Morse liquids. The configurational energies of stationary points are found to be linear functions of the fraction of imaginary modes, with slopes that are proportional to the range of the potential. The relative energies of saddles, minima, and instantaneous configurations show qualitatively different behavior for short, long, and intermediate range potentials, which imply corresponding variations in liquid state relaxation dynamics.
Shah
Pooja
P
Department of Chemistry, Indian Institute of Technology-Delhi, Hauz Khas, New Delhi: 110016, India.
Chakravarty
Charusita
C