Related papers: Direct calculation of the solid-liquid Gibbs free …
Boundary conditions for the solid-liquid interface of the solidifying pure melt have been derived. In the derivation the model of Gibbs interface is used. The boundary conditions include both the state quantities of bulk phases are taken at…
We present a tethered Monte Carlo simulation of the crystallization of hard spheres. Our method boosts the traditional umbrella sampling to the point of making practical the study of constrained Gibb's free energies depending on several…
Strongly coupled immersed boundary (IB) methods solve the nonlinear fluid and structural equations of motion simultaneously for strongly enforcing the no-slip constraint on the body. Handling this constraint requires solving several large…
We derive a formula, useful for first-principles calculations, which relates the free energy of an oxide/metal interface to the free energies of surfaces and the work of separation of the interface. We distinguish the latter {\it…
The phase diagram of natural neon has been calculated for temperatures in the range 17-50 K and pressures between 0.01 and 2000 bar. The phase coexistence between solid, liquid, and gas phases has been determined by the calculation of the…
An analytic method for deriving the free energy of a three-dimensional Ising-like system near the critical point in a homogeneous external field is developed in the $\rho^6$ model approximation. The mathematical description proposed for…
Host-guest binding plays a crucial role in the functionality of various systems, and its efficiency is often quantified using the binding free energy, which represents the free-energy difference between the bound and dissociated states.…
We present a single-fluid approach for the simulation of partially-ionized plasmas (PIPs) which is designed to capture the non-ideal effects introduced by neutrals while remaining close in computational efficiency to single-fluid MHD. This…
Despite the importance of ice nucleation, this process has been barely explored at negative pressures. Here, we study homogeneous ice nucleation in stretched water by means of Molecular Dynamics Seeding simulations using the TIP4P/Ice…
In this study, we incorporate configuration mapping between simulation ensembles into the successive interpolation of multistate reweighting (SIMR) method in order to increase phase space overlap between neighboring simulation ensembles.…
For planar and cubic Ising models, we examined two ways of approximation of a spectral density that describes a degeneracy of energy levels. We approximated the exponent of the spectral density by polynomials of even degrees and using our…
This paper studies a polymer chain in the vicinity of a linear interface separating two immiscible solvents. The polymer consists of random monomer types, while the interface carries random charges. Both the monomer types and the charges…
There is a growing interest in the study of coupled plasma-liquid systems because of their applications to biomedicine, biological and chemical disinfection, agriculture, and other areas. Without an understanding of the near-surface gas…
A new Particle-in-Cell (PIC) method, that conserves energy exactly, is presented. The particle equations of motion and the Maxwell's equations are differenced implicitly in time by the midpoint rule and solved concurrently by a…
A novel thermodynamic integration (TI) scheme is presented to compute the crystal-liquid interfacial free energy ($\gamma_{\rm cl}$) from molecular dynamics simulation. The scheme is applied to a Lennard-Jones system. By using extremely…
We consider a model (100) interface between two d-wave superconductors. By solving the Bogoliubov de Gennes equation on a tight binding lattice, we study the properties of the interface as a function of the interface barrier. We contrast…
Underwater explosion modeling faces a critical challenge of simultaneously resolving shock waves and gas-liquid interfaces, as traditional methods struggle to balance accuracy and computational efficiency. To address this, we develop a…
The finite solid-liquid interface width in phase field models results in non-equilibrium effects, including solute trapping. Prior phase field modeling has shown that this extra degree of freedom, when compared to sharp-interface models,…
We investigate the three-phase coexistence line of ethane (C$_2$H$_6$) hydrate through molecular dynamics simulations using the direct coexistence approach. In this framework, C$_2$H$_6$ sI hydrate, aqueous, and pure guest phases are…
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…