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Roughness and orientational order in thin films of anisotropic particles are investigated using kinetic Monte Carlo simulations on a cubic lattice. Anisotropic next-neighbor interactions between the lattice particles were chosen to mimic…
We study the effect of fluctuations in opening angle of bent-core molecules on stability of the nematic phases. The molecules are built out of two Gay-Berne centers of $\kappa = 4$, $\kappa ' = 5$, $\mu = 1$ and $\nu = 2$, each…
In this work, the melting phase transitions of $Fe_{n}$ nanoclusters with $10 \leq n \leq 100$ atoms are investigated using classical many-body molecular dynamics simulations. For many cluster sizes, surface melting occurs at much lower…
Radiative transfer models of multi-transition observations are used to determine molecular abundances as functions of position in pre- and protostellar cores. The data require a "drop" abundance profile with radius, with high abundances in…
We examine, using molecular dynamics simulation, the structure and thermodynamics of the (100) and (111) disordered face-centered cubic (FCC) crystal/melt interfaces for a binary hard-sphere system. This study is an extension of our…
We compute numerical simulations of spherical collapse triggered by a slow increase in external pressure. We compare isothermal models to models including cooling with a simple but self-consistent treatment of the coupling between gas,…
The selection of stacking order in a broad range of close-packed polymorphic materials remains a challenging enigma. Using in situ cryogenic transmission electron microscopy, we uncover the atomistic mechanisms governing the vapour…
Nanocrystalline metals, i.e. metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the…
We have studied spin structures of fluctuation-driven fractionalized vortices and topological spin order in 2D nematic superfluids of cold sodium atoms. Our Monte Carlo simulations suggest a softened pi-spin disclination structure in a…
We report extensive simulation studies of phase behaviour in single component systems of particles interacting via a core-softened interparticle potential. Two recently proposed examples of such potentials are considered; one in which the…
A phenomenological model is proposed for melting of a vortex lattice, based on screening of the elastic shear modulus by mobile or partially pinned dislocations. A first-order softening line is found and ends at a critical point beyond…
Folding kinetics of a lattice model of protein is studied. It uses the Random Energy Model for the intrachain couplings and a temperature dependent free energy of solvation derived from a realistic hydration model of apolar solutes. The…
Thermal fluctuations strongly modify the large length-scale elastic behavior of crosslinked membranes, giving rise to scale-dependent elastic moduli. While thermal effects in flat membranes are well understood, many natural and artificial…
We report the mechanisms of atomic ordering in Fe$_{1-x}$Pt$_{x}$ alloys using density functional theory (DFT) and machine-learning interatomic potential Monte Carlo (MLIP-MC) simulations. We clarified that the formation enthalpy of the…
Using low-energy electron diffraction, we show that the room-temperature $(\sqrt{2}\times\sqrt{2})R45^\circ$ reconstruction of Fe$_3$O$_4$(100) reversibly disorders at $\sim$450 $^\circ$C. Short-range order persists above the transition,…
Context. The level of porosity of interstellar ices - largely comprised of amorphous solid water (ASW) - contains clues on the trapping capacity of other volatile species and determines the surface accessibility that is needed for solid…
By means of detailed Monte Carlo (MC) simulations, we have presented dynamic phase transition (DPT) properties of ferromagnetic thin-films. Thermal variations of surface, bulk and total dynamical order parameters (DOP) for a film and total…
Extremely large deuteration of several molecules has been observed towards prestellar cores and low-mass protostars for a decade. New observations performed towards low-mass protostars suggest that water presents a lower deuteration in the…
We study the low-temperature behavior and the phase transition of a thin film by Monte Carlo simulation. The thin film has a simple cubic lattice structure where each site is occupied by a Potts parameter which indicates the molecular…
Confinement can significantly alter fluid properties, offering potential for specific technological applications. However, achieving precise control over the structural complexity of confined fluids and soft matter remains challenging, as…