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- Jayant K Singh, David A Kofke
- Physical review letters
- 2004

Free-energy simulation methods are applied toward the calculation of cluster integrals that appear in diagrammatic methods of statistical mechanics. In this approach, Monte Carlo sampling is performed on a number of molecules equal to the order of the integral, and configurations are weighted according to the absolute value of the integrand. An… (More)

We consider the accuracy of several methods for combining forward and reverse free-energy perturbation averages for two systems ͑labeled 0 and 1͒. The practice of direct averaging of these measurements is argued as not reliable. Instead, methods are considered of the form (A 1 ϪA 0) ϭϪln͓͗w(u)exp(Ϫu/2)͘ 0 /͗w(u)exp(ϩu/2)͘ 1 ͔, where A is the free energy,… (More)

- Kenneth M Benjamin, Jayant K Singh, Andrew J Schultz, David A Kofke
- The journal of physical chemistry. B
- 2007

We use the Mayer sampling method, with both direct and overlap sampling, to calculate and compare classical virial coefficients up to B6 for various water models (SPC, SPC/E, MSPC/E, TIP3P, and TIP4P). The precision of the computed values ranges from 0.1% for B2 to an average of 25% for B6. When expressed in a form scaled by the critical properties, the… (More)

Vapor–liquid interfacial tension of square-well ͑SW͒ fluids is calculated using three different methods viz., molecular dynamics ͑MD͒ with collision-based virial evaluation, Monte Carlo with virial computed by volume perturbation, and Binder's density-distribution method in conjunction with grand-canonical transition-matrix Monte Carlo ͑GC-TMMC͒. Three… (More)

- Martin Thomas Horsch, Colin W. Glass, Philipp Neumann, Jayant K. Singh
- HiPC Workshops
- 2016

- Sadanandam Namsani, Nisanth N. Nair, Jayant K. Singh
- Journal of Computational Chemistry
- 2015

An ab initio derived transferable polarizable force-field has been developed for Zinc sulphide (ZnS) nanoparticle (NP) and ZnS NP-PMMA nanocomposite. The structure and elastic constants of bulk ZnS using the new force-field are within a few percent of experimental observables. The new force-field show remarkable ability to reproduce structures and… (More)

- Arnab Bose, Atanu K Metya, Jayant K Singh
- Physical chemistry chemical physics : PCCP
- 2015

Electric field induced phase transitions of confined water have an important role in cryopreservation and electrocrystallization. In this study, the structural and dynamical properties of nano-confined water in nano-slit pores under the influence of an electric field varying from 0 to 10 V nm(-1) are investigated under ambient conditions using molecular… (More)

- Tarak K Patra, Abhiram Hens, Jayant K Singh
- The Journal of chemical physics
- 2012

Grand-canonical transition-matrix Monte Carlo and histogram reweighting techniques are used herein to study the vapor-liquid coexistence properties of two-dimensional (2D) flexible oligomers with varying chain lengths (m = 1-8). The phase diagrams of the various 2D oligomers follow the correspondence state (CS) principle, akin to the behavior observed for… (More)

- Huan Cong Huang, Sang Kyu Kwak, Jayant K Singh
- The Journal of chemical physics
- 2009

Equation of state and structure of hard-sphere fluids confined in a cylindrical hard pore were investigated at the vicinity of fluid-solid transition via molecular dynamics simulation. By constructing artificial closed-packed structures in a cylindrical pore, we explicitly capture the fluid-solid phase transition and coexistence for the pore diameters from… (More)

- Ashish Bhateja, Jayant K Singh, Ishan Sharma
- 2008

It is known that a horizontally vibrated binary mixture in a tapered and inclined channel segregates axially, with the two grains moving to the opposite ends of the channel. In general, the parameters that affect the segregation process include the vibration frequency and its amplitude, the constituents' mass and size, and the taper and inclination of the… (More)