Charusita Chakravarty

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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)
The relationship between local tetrahedral order, tagged particle potential energy, and coordination number is studied for mTIP3P and TIP4P models of water in the bulk as well as in the neighborhood of a small peptide. The tendency of water molecules with different binding or tagged particle potential energies to occupy environments with different degrees(More)
The excess entropy, defined as the difference between the entropies of the liquid and the ideal gas under identical density and temperature conditions, is studied as a function of density and temperature for liquid silica and a two-scale ramp potential, both of which are known to possess waterlike liquid state anomalies. The excess entropy for both systems(More)
Fluctuations within the ligand shell of a nanoparticle give rise to a significant degree of anisotropy in effective pair interactions for low grafting densities [B. Bozorgui, D. Meng, S. K. Kumar, C. Chakravarty, and A. Cacciuto, Nano Lett. 13, 2732 (2013)]. Here, we examine the corresponding fluctuation-driven anisotropy for gold nanocrystals densely(More)
Liquids with very diverse underlying interactions share the thermodynamic and transport anomalies of water, including metalloids, ionic melts and mesoscopic fluids. The generic feature that characterises such water-like liquids is a density-driven shift in the nature of local order in the condensed phases. The key semiquantitative relationships between(More)
We demonstrate that the self-assembly of spherical nanoparticles (NPs), grafted isotropically with polymeric ligands, into anisotropic structures is a manifestation of the fluctuations inherent in small number statistics. Computer simulations show that the organization of ligand atoms around an individual NP is not spatially isotropic for small numbers of(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)
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)
Molecular dynamics simulations and instantaneous normal mode (INM) analysis of a fluid with core-softened pair interactions and waterlike liquid-state anomalies are performed to obtain an understanding of the relationship between thermodynamics, transport properties, and the potential energy landscape. Rosenfeld scaling of diffusivities with the(More)
Metropolis Monte Carlo simulations on the square-shoulder fluid of Malescio and Pellicane are used to trace the temperature dependent excess entropy, the heat capacity, and configurational energy along several isochores, including those for which mechanically stable zero-temperature structures have been predicted. Thermodynamic signatures of structural(More)