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We consider the atomistic origin and the main mechanisms determining the energy of a liquid interface after relaxation. A simple theory is constructed for the monatomic densely packed liquids that allows calculation of the surface tension…
Surface tension and wetting are dominating physical effects in micro and nanoscale flows. We present an efficient and reliable model of surface tension and equilibrium contact angles in Smoothed Particle Hydrodynamics for free-surface…
We introduce a novel scheme for the mechanistic investigation of solid-solid phase transitions, which we dub \textit{metashooting}. Combining transition path sampling molecular dynamics and metadynamics, this scheme allows for both a…
The recently proposed Einstein molecule approach is extended to compute the free energy of molecular solids. This method is a variant of the Einstein crystal method of Frenkel and Ladd[J. Chem. Phys. 81,3188 (1984)]. In order to show its…
Our recent modelling works and corresponding numerical simulations realized to describe the UO2 oxidation processes confirm the theory showing that an applied mechanical strain can strongly affect the local oxygen diffusion in a stressed…
We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…
In the standard treatment of heterogeneous nucleation on a surface, the energy of the surface is assumed to be homogeneous. Often its value is obtained from some macroscopic measurement. We ask the question what happens if we consider the…
The free volume comprised between rough surfaces in contact governs the fluid/gas transport properties across networks of cracks and the leakage/percolation phenomena in seals. In this study, a fundamental insight into the evolution of the…
The effect of external strain on surface properties of simple metals is considered within the modified stabilized jellium model. The equations for the stabilization energy of the deformed Wigner-Seitz cells are derived as a function of the…
In this Letter we report a simulation study in which we compare the solid-liquid interfacial free energy of NaCl at coexistence, with the value that follows from the height of the homogeneous nucleation barrier. We find that the two…
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and…
Free energy perturbation (FEP) is frequently used to evaluate the free energy change of a biological process, e.g. the drug binding free energy or the ligand solvation free energy. Due to the sampling inefficiency, FEP is often employed…
We present a field theoretic model for friction, where the friction coefficient between two surfaces may be calculated based on elastic properties of the surfaces. We assume that the geometry of contact surface is not unusual. We verify…
External stress can accelerate molecular mobility of amorphous solids by several orders of magnitude. The changes in mobility are commonly interpreted through the Eyring model, which invokes an empirical activation volume whose origin…
We have theoretically studied the stability and reconstruction of (111) surfaces of Au, Pt, and Cu. We have calculated the surface energy, surface stress, interatomic force constants, and other relevant quantities by ab initio electronic…
Comparison of a few simple models of fluid and solid membranes illustrates how shear stresses can arise from a bending energy through a coupling between curvature and surface stresses, a feature incidental to the fluid or solid nature of…
We have developed a new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in…
Continuum modeling of a free-standing graphene monolayer, viewed as a two dimensional 2-lattice, requires specifications of the components of the shift vector that act as an auxiliary variable. The field equations are then the equations…
We present a physical model for turbulent friction on rough surfaces with regularly distributed roughness elements. Wall shear stresses are expressed as functions of physical quantities. Surfaces with varying roughness densities and…
The problem of partially hinged and partially free rectangular plate that aims to represent a suspension bridge subject to some external forces (for example the wind) is considered in order to model and simulate the unstable end behavior.…