Related papers: Determining phase transition using potential energ…
A double-stranded DNA unravels thermally through intermediate denatured bubble segments. Intrinsically, fluctuations ensue at the bubble boundaries from non-equilibrium (NE) energy exchanges with the environment. However, such details gets…
We present a general computational scheme based on molecular dynamics (m.d.) simulation for calculating the chemical potential of adsorbed molecules in thermal equilibrium on the surface of a material. The scheme is based on the calculation…
Due to particle conservation, Canonical Molecular Dynamics (MD) simulations fail in the description of surface phase transitions involving coverage or lateral density changes. However, a step on the surface can act effectively as a source…
We study geometric and energetic factors that partake in modifying properties of polymeric melts via inserting well-dispersed nanoscopic particles (NP). Model systems are polybutadiene melts including 10-150 atom atomic clusters (0.1-1.5%…
Accurate estimate of nucleation rate is crucial for the study of ice nucleation and ice-promoting/anti-freeze strategies. Within the framework of Classical Nucleation Theory (CNT), the estimate of ice nucleation rate is very sensitive to…
A new method to calculate cross sections for $(p,pn)$ and $(p,2p)$ reactions measured under inverse kinematics conditions is proposed. The method uses the prior form of the scattering transition amplitude, and replaces the exact three-body…
We discuss the status of thermal model descriptions of particle ratios in central nucleus-nucleus collisions at ultra-relativistic energy. An alternative to the ``Cleymans-Redlich'' interpretation of the freeze-out trajectory is given in…
Nuclear $\beta$ spectrum and the corresponding (anti-)neutrino spectrum play important roles in many aspects of nuclear astrophysics, particle physics, nuclear industry and nuclear data. In this work we propose a projected shell model (PSM)…
A theoretical study of the variation of thermodynamic and transport properties of calamitic liquid crystals across the isotropic-nematic phase transition is carried out by calculating the {\it wavenumber (k) and time (t)} dependent…
Heat-based cancer treatment, so-called hyperthermia, can be used to destroy tumour cells directly or to make them more susceptible to chemotherapy or radiation therapy. To apply heat locally, iron oxide nanoparticles are injected into the…
The modeling and simulation of heat source trajectories through phase-change materials is a relevant problem both for space exploration and for terrestrial climate research, among other fields. In space, the DLR and NASA are both interested…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
We present the development and applications of a quadratic Spectral Neighbor Analysis Potential (q-SNAP) for ferromagnetic cobalt. Trained on Density Functional Theory calculations using the Perdew-Burke-Ernzerhof (DFT-PBE) functional, this…
Atomic diffusion is usually understood as a succession of random, independent displacements of an adatom over the surface's potential energy landscape. Nevertheless, an analysis of Molecular Dynamics simulations of self-diffusion on Cu(111)…
The melting point of a material constitutes a pivotal property with profound implications across various disciplines of science, engineering, and technology. Recent advancements in machine learning potentials have revolutionized the field,…
The electron component of an ultracold neutral plasma (UCP) is modeled based on a scalable method using a self-consistently determined mean-field approximation. Representative sampling of discrete electrons within the UCP are used to…
The recently proposed strategy for studying the equilibrium thermodynamics of the glass phase using a molecular liquid is reviewed and tested in details on the solvable case of the $p$-spin model. We derive the general phase diagram, and…
In the present paper, using a molecular dynamics simulation, we study a nature of melting of a two-dimensional ($2D$) system of classical particles interacting through a purely repulsive isotropic core-softened potential which is used for…
The scaled particle theory is developed for the description of thermodynamical properties of a mixture of hard spheres and hard spherocylinders. Analytical expressions for free energy, pressure and chemical potentials are derived. From the…
In this paper, we have studied the energy spectra and B(E2) transition probabilities of 124-130Ba isotopes in the shape phase transition region between the spherical and gamma unstable deformed shapes. We have used a transitional…