Related papers: Different Melting Behavior in Pentane and Heptane …
Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…
New interlayer intermolecular potential model was proposed and it represented ``ABAB'' staking of graphite. Hydrogen atom sputtering on graphite surface was investigated using molecular dynamics simulation. In the initial short time period,…
A method is formulated, based on combining self-consistent field theory with dynamically corrected transition state theory, for estimating the rates of adsorption and desorption of end-constrained chains (e.g. by crosslinks or…
We have used the Path Integral Monte Carlo method to simulate a monolayer of molecular hydrogen on graphite above 1/3 submonolayer coverage. We find that at low temperature and as the coverage increases the system undergoes a series of…
Computer simulations are employed to investigate the adsorption mechanisms of ethane on both homogeneous and inhomogeneous substrates. For homogeneous surfaces, the full range of surface phase transitions - from incomplete to complete…
The structural profiles and electronic properties of pentacene (C$_{22}$H$_{14}$) multilayers on Ag(111) surface has been studied within the density functional theory (DFT) framework. We have performed first-principle total energy…
Folded single layer graphene forms a system of two decoupled monolayers being only a few Angstroms apart. Using magnetotransport measurements we investigate the electronic properties of the two layers conducting in parallel. We show a…
The melting transitions of a colloidal lattice confined to a two-dimensional ($2D$) periodic substrate of square symmetry are studied using Monte Carlo simulations. When the strengths of interparticle and particle-substrate interactions are…
For two-dimensional many-particle systems first-order, second-order, single step continuous, as well as two-step continuous (KTHNY-like) melting transitions have been found in previous studies. Recent computer simulations, using particle…
Structural transitions and the melting behavior of crystalline poly(ethylene oxide),(CH2-CH2-O)n, (PEO) has been investigated using fully atomistic, constant pressure-constant temperature (NPT) molecular dynamics (MD) simulations. Melting…
We used a molecular dynamics simulation with the modified Brenner reactive empirical bond order potential to investigate the erosion of a graphite surface due to the incidence of hydrogen, deuterium, and tritium atoms. Incident particles…
Penta-graphene is the name given to a novel puckered monolayer of carbon atoms tightly packed into an inerratic pentagonal network, theoretically, which exhibits excellent thermal and mechanical stability and can be rolled into…
The wettability of monolayer and multilayer graphene remains a topic of longstanding debate. Here, we combined first-principles molecular dynamics simulations accelerated with the atomic cluster expansion machine learning interatomic…
We analyze the displacements of the particles of a glass-forming molecular liquid perpendicular to a confining solid surface, using extensive molecular dynamics simulations with atomistic models. In the vicinity of an attractive surface,…
Recent studies of melting in hard disks have confirmed the existence of a hexatic phase occurring in a narrow window of density which is separated from the isotropic liquid phase by a first-order transition, and from the solid phase by a…
Molecular dimers are widely utilized as a tool to investigate the structure-property relationships behind the complex photophysical processes of condensed-phase systems, where structural tuning remains a challenge. This approach often…
Constant pressure Monte Carlo simulations of a coarse grained off-lattice model for monolayers of amphiphilic molecules at the air/water interface are presented. Our study focusses on phase transitions within a monolayer rather than on self…
Two-dimensional Molecular Dynamics simulations are used to model the free surface flow of spheres falling down an inclined chute. The interaction between the particles in our model is assumed to be subjected to the Hertzian contact force…
Phase transformations can be difficult to characterize at the microscopic level due to the inability to directly observe individual atomic motions. Model colloidal systems, by contrast, permit the direct observation of individual particle…
Using Monte Carlo simulation methods in the canonical and grand canonical ensembles, we discuss the melting and the formation of ordered structures of mixed Ar-Xe submonolayer films on graphite. The calculations have been performed using…