Related papers: Systematic Improvement of Classical Nucleation The…
We introduce a new numerical technique, namely triangular tessellation, to calculate the free energy associated with the adsorption of a colloidal particle at a flat interface. The theory and numerical scheme presented here are sufficiently…
One of the most noticeable collective motion of non-cohesive granular matter is clustering under certain conditions. In particular, when a quasi-two-dimensional monolayer of mono-disperse non-cohesive particles is vertically vibrated, a…
The present article investigates the role of heavy nuclear clusters and weakly bound light nuclear clusters based on a newly developed equation of state for core collapse supernova studies. A novel approach is brought forward for the…
The traditional approach to nuclear physics encodes phase shift information in a nucleon-nucleon (NN) potential, producing a nucleon-level interaction that captures the sub-GeV consequences of QCD. A further reduction to the nuclear scale…
We present a phenomenological theory of nuclei which incorporates clustering at the nuclear surface in a general form. The theory explains the recently extracted large symmetry energy at low densities of nuclear matter and is consistent…
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…
An oft-used concept in modeling macromolecules is the free energy landscape, obtained by coarse-graining a vast number of microstates into a low-dimensional mesh of mesostates. If the landscape contains two or more local minima…
We study the correlation between balance energy and transition energy of fragment in heavy-ion collisions for different systems at incident energies between 40 and 1200 MeV/nucleon using an isospin-dependent quantum molecular dynamics…
Classical nucleation theory (CNT) is the most widely used framework to describe the early stage of first-order phase transitions. Unfortunately the different points of view adopted to derive it yield different kinetic equations for the…
We find an interesting interplay between the range of the attractive part of the interaction potential and the extent of metastability (as measured by supersaturation) in gas-liquid nucleation. We explore and exploit this interplay to…
The resolving power of solid-state nuclear magnetic resonance (NMR) crystallography depends heavily on the accuracy of computational predictions of NMR chemical shieldings of candidate structures, which are usually taken to be local minima…
This paper is devoted to the thermally activated dynamics of the capillary condensation. We present a simple model which enables us to identify the critical nucleus involved in the transition mechanism. This simple model is then applied to…
We examine the solvent-mediated interaction between two neutral colloidal particles due to preferential adsorption in a near-critical binary mixture. We take into account the renormalization effect due to the critical fluctuations using the…
We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach -- based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a…
Condensation and boiling are phase transitions highly relevant to industry, geology or atmospheric science. These phase transitions are initiated by the nucleation of a drop in a supersaturated vapor and of a bubble in an overstretched…
Selected results of a classical simulation of N bodies in strong interaction are presented. The static properties of such classical systems are qualitatively similar to the known properties of atomic nuclei. The simulations of collisions…
We study the homogeneous nucleation process in Stillinger-Weber silicon in the NVT ensemble. A clear first-order transition from the liquid to crystal phase is observed thermodynamically with kinetic and structural evidence of the…
Structure determination by chemical-shift-driven NMR crystallography relies on comparing chemical shieldings measured in solid-state NMR experiments with simulations. However, computational cost limits the accuracy of shielding predictions,…
Most of our current understanding of phase separation is based on ideas that disregard correlaions. Here we illuminate unexpected effects of correlations on the structure and thermodynamics of interfaces and in turn phase separation, which…
A novel thermodynamic integration (TI) scheme is presented that allows computing the free energy of grain boundaries (GBs) in crystals from atomistic computer simulation. Unlike previous approaches, the method can be applied at arbitrary…