Charusita Chakravarty

Learn More
Anomalous behavior of the excess entropy (S(e)) and the associated scaling relationship with diffusivity are compared in liquids with very different underlying interactions but similar water-like anomalies: water (SPC/E and TIP3P models), tetrahedral ionic melts (SiO(2) and BeF(2)), and a fluid with core-softened, two-scale ramp (2SRP) interactions. We(More)
The transition to simple liquid behaviour is studied in a set of modified hybrid water models where the potential energy contribution of the Lennard-Jones dispersion-repulsion contribution is progressively enhanced relative to the electrostatic contribution. Characteristics of simple liquid behaviour that indicate the extent to which a given system can be(More)
Excess-entropy scaling relationships for diffusivity and viscosity of Lennard-Jones chain fluids are tested using molecular dynamics simulations for chain sizes that are sufficiently small that chain entanglement effects are insignificant. The thermodynamic excess entropy S(e) is estimated using self-associating fluid theory (SAFT). A structural measure of(More)
The behavior of the excess entropy of Morse and Lennard-Jones liquids is examined as a function of temperature, density, and the structural order metrics. The dominant pair correlation contribution to the excess entropy is estimated from simulation data for the radial distribution function. The pair correlation entropy (S2) of these simple liquids is shown(More)
A set of Lindemann measures, based on positional deviations or return distances, defined with respect to mechanically stable inherent structure configurations, is applied to understand the solid-liquid phase transition in a Lennard-Jones-type system. The key quantity is shown to be the single-particle return distance-squared distribution. The first moment(More)
Molecular dynamics simulations of the Oeffner-Elliot model of germania (GeO(2)) are performed to identify nested regions of anomalous behavior in structural order, diffusivity, and pair entropy in the density-temperature plane, analogous to that seen in BeF(2), SiO(2), and H(2)O. The decreasing constraint of local tetrahedrality in GeO(2), compared to(More)
The correlation between statistical properties of the energy landscape and the number of accessible configurational states, as measured by the exponential of the excess entropy (e(Se)), are studied in the case of a simple Lennard-Jones-type liquid in the neighborhood of the thermodynamic freezing transition. The excess entropy Se is defined as the(More)
The connection between thermodynamic, transport, and potential-energy landscape features is studied for liquids with Lennard-Jones-type pair interactions using both microcanonical molecular-dynamics and isothermal-isobaric ensemble Monte Carlo simulations. Instantaneous normal-mode and saddle-point analyses of two variants of the monatomic Lennard-Jones(More)
Water is the most abundant liquid on earth and also the substance with the largest number of anomalies in its properties. It is a prerequisite for life and as such a most important subject of current research in chemical physics and physical chemistry. In spite of its simplicity as a liquid, it has an enormously rich phase diagram where different types of(More)
The excess entropy of fluids has been shown to play a decisive role in the determination of dynamical properties [Y. Rosenfeld, Phys. Rev. A 15, 2545 (1977)]. We argue that it could play an equally important role in connecting dynamical properties of atomistic and coarse-grained models of molecular fluid systems. Molecular dynamics simulations for an(More)