Neural networks (NNs) are employed to predict equations of state from a given isotropic pair potential using the virial expansion pressure. The NNs trained with data molecular dynamics simulations monoatomic gases and liquids, sampled in NVT ensemble at various densities. We find that provide much more accurate results compared analytic low-density limit estimate second coefficient Carnahan–Sta...

the model fluids containing hard ellipses (hes) and gay-berne (gb) particles where their center is moving in one dimension and confined between two parallel walls with different interactions are investigated using monte carlo simulation, nvt ensemble. the dependency of fluid pressure with respect to the wall distances is studied. the oscillatory behaviors are seen in this quantity against wall ...

A method for the calculation of elastic constants in $NVT$ ensamble using molecular dynamics (MD) simulation with a realistic many-body embedded-atom-model (EAM) potential is studied detail. It shown that, such MD simulations, evaluation robust and accurate because it gives tensor single which converges small number time steps particles. These results highlight applicability this (i) local nonh...

The ensemble average is calculated as a time average from a molecular dynamics simulations in the canonical (NVT) ensemble. The coupling parameter, λ, is chosen such that the Hamiltonian is changed from describing the bound state to describing the free state of the Zn ion. If the transformation process is reversible, the free energy change is independent of the reaction path and only depends on...

One aim of molecular dynamics simulations is to sample Boltzmann-Gibbs measures associated to some potentials in high dimensional spaces, to compute macroscopic quantities (such as chemical reaction constants, or diffusions constants) by statistical means in the canonical (NVT) ensemble. Numerical methods typically rely on ergodic limits for processes solution to well-chosen stochastic differen...

The multiple histogram reweighting method takes advantage of calculating ensemble averages over a range of thermodynamic conditions without performing a molecular simulation at each thermodynamic point. We show that this method can easily be extended to the calculation of the surface tension. We develop a new methodology called multiple histogram reweighting with slab decomposition based on the...

To evaluate the potential for nonviremic transmission (NVT) of West Nile virus (WNV) to occur in nature, we examined the effect of increasing spatial and temporal separation between co-feeding mosquitoes on the efficiency of nonviremic transmission and the potential of a West Nile virus bridge vector species, Aedes albopictus, to be infected via nonviremic transmission. West Nile virus-infected...

We investigate the importance of finite-size effects in simulations of nucleation processes. Most molecular dynamics simulations of first order phase transitions, such as vapor-liquid nucleation, are performed in the canonical NVT ensemble where, owing to the fixed total number of molecules N, the growth of the new phase causes the depletion of the metastable phase. This effect may lead to sign...

In this paper we introduce efficient thermodynamically consistent techniques to extrapolate and interpolate normalized Canonical NVT ensemble averages for Lennard-Jones (L-J) fluids at different thermodynamic conditions from expensively simulated data points. This leads to a significant speed up in generating intensive data. Preliminary results show promising applicability in oil and gas modell...

Koperwas et al. showed in a recent paper [Phys. Rev. Lett. 111, 125701 (2013)] that the dynamic susceptibility χ4 as estimated by dielectric measurements for certain glass-forming liquids decreases substantially with increasing pressure along a curve of constant relaxation time. This observation is at odds with other measures of dynamics being invariant and seems to pose a problem for theories ...