Related papers: Determining phase transition using potential energ…
We propose an experimental method to fully characterize the energy exchange of particles during the physical vapor deposition process of thin surface layers. Our approach is based on the careful observation of perturbations of the…
We report results of fully non-perturbative, Path Integral Monte Carlo (PIMC) calculations for dilute neutron matter. The neutron-neutron interaction in the s channel is parameterized by the scattering length and the effective range. We…
Angular distributions of sigma(theta), A_y, iT_11, T_20, T_21, and T_22 have been measured for d-p scattering at E_c.m.=667 keV. This set of high-precision data is compared to variational calculations with the nucleon-nucleon potential…
While molecular dynamics (MD) is a very useful computational method for atomistic simulations, modeling the interatomic interactions for reliable MD simulations of real materials has been a long-standing challenge. In 2007, Behler and…
Among all the properties required for the design of the next generation of PCM (density, heat capacity, thermal expansion, latent energy, volume change upon melting, corrosion rate, etc.) the thermal transport properties are by far the…
The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms…
In the framework of BCS model, we have applied the isothermal probability distribution to take into account the statistical fluctuations in calculation of thermodynamical properties of nuclei. The energy and the heat capacity are calculated…
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…
Sintering of alumina nanoparticles is of interest both from the view of fundamental research as well as for industrial applications. Atomistic simulations are tailor-made for understanding and predicting the time- and temperature-dependent…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
Thermodynamic properties of the four-dimensional cross-polytope model, the 16-cell model, which is an example of higher dimensional generalizations of the octahedron model, are studied on the square lattice. By means of the corner transfer…
Thermodynamic phase transitions, a central concept in physics and chemistry, are typically controlled by an interplay of enthalpic and entropic contributions. In most cases, the estimation of the enthalpy in simulations is straightforward…
The first order phase transition of a water cluster confined in a dynamic single-walled carbon nanotube is investigated using a classical molecular dynamics (MD) method. The formation of ice-nanotube is monitored through the structure…
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…
The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstructures. For a given temperature, the effective interaction is…
We apply the energy surface method to study a system of Na three-level atoms interacting with a one-mode radiation field in the \Xi, \Lambda and V configurations. We obtain an estimation of the ground-state energy, the expectation value of…
The Casimir-Polder (CP) potential and transition rates of a Rydberg atom above a plane metal surface at finite temperature are discussed. As an example, the CP potential and transition rates of a rubidium atom above a copper surface at room…
In this study, the melting and coalescence of Au nanoparticles were investigated using molecular dynamics simulation. The melting points of nanoparticles were calculated by studying the potential energy and Lindemann indices as a function…
The proton radiative capture $^{12,13}$C$(p,{\gamma})$ reactions at astrophysical energies, key processes in the CNO cycle, are revisited in the potential model with the proton-nucleus potential for both the scattering and bound states…
Understanding how proteins fold into their native structure is a fundamental problem in biophysics, crucial for protein design. It has been hypothesized that the formation of a molten globule intermediate precedes folding to the native…