Related papers: Phase Transitions in Hexane Monolayers Physisorbed…
We present the results of molecular dynamics (MD) studies of hexane physisorbed onto graphite for eight coverages in the range $0.875 \le \rho \le 1.05$ (in units of monolayers). At low temperatures the adsorbate molecules form a uniaxially…
Molecular dynamics simulations are utilized to study the melting transition in pentane (C5H12) and heptane (C7H16), physisorbed onto the basal plane of graphite at near-monolayer coverages. Through use of the newest, optimized version of…
We present the first large-scale molecular dynamics simulations of hexane on graphite that completely reproduces all experimental features of the melting transition. The canonical ensemble simulations required and used the most realistic…
The melting transition in solid monolayers of a series of short-chained n-alkanes, n-octane (n-C8H18), n-decane (n-C10H22), and n-dodecane (n-C12H26) physisorbed onto the graphite basal plane are studied through use of molecular dynamics…
We have performed ab-initio molecular dynamics simulations to elucidate the mechanism of the phase transition at high pressure from hexagonal graphite (HG) to hexagonal diamond (HD) or to cubic diamond (CD). The transition from HG to HD is…
We discuss Molecular Dynamics (MD) computer simulations of tetracosane (C24H50) monolayer physisorbed onto a graphite surface. The alkane molecules are simulated with explicit hydrogens, and the graphite substrate is represented as an…
We present the results of molecular dynamics simulations of odd alkane impurities present within the hexane (even alkane) monolayer. We simulate various temperatures at ca. 3%, 5%, 10%, and 15% impurities of propane, pentane, heptane,…
We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…
We study the zero-temperature phase diagram of two-dimensional helium-4 using neural quantum states. Our variational description allows us to address liquid and solid phases using the same functional form as well as exploring possible…
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…
This work reports an investigation into the solid phase behavior and melting behavior of tetracosane (C24H50) monolayers and bilayers physisorbed onto the graphite basal plane using molecular dynamics simulations performed in the constant…
According to the Kosterlitz-Thouless-Halperin-Nelson-Young (KTHNY) theory, the transition from a solid to liquid in two dimensions proceeds through an orientationally ordered liquid-like hexatic phase. However, alternative mixed melting…
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…
We have studied, using molecular dynamics simulations, the pressure-induced melting in a monolayer of soft repulsive spherocylinders whose centers of mass are constrained to move on the surface of a sphere. We show that the orientational…
A reversible thermotropic phase transition in an adsorption melissic acid film at the interface between n-hexane and an aqueous solution of potassium hydroxide (pH=10) is investigated by X-ray reflectometry and diffuse scattering using…
A quantum Monte Carlo approach, considering all the corrugation effects, was used to calculate the complete phase diagram of the second $^3$He layer adsorbed on graphite. We found that a first-layer triangular solid was in equilibrium with…
A sharp phase transition from a crystalline state with the area per molecule A = (17 +/- 1) Angstrom^2 to a liquid state with A = (23 +/- 1) Angstrom^2 at the n-hexane - water interface in a Gibbs monolayer of melissic acid has been…
We study a two-dimensional fluid of particles interacting through a spherically-symmetric and marginally soft two-body repulsion. This model can exist in three different crystal phases, one of them with square symmetry and the other two…
We explore quantum-thermodynamic effects in a phosphorous (P)-doped graphene monolayer subjected to biaxial tensile strain. Introducing substitutional P atoms in the graphene lattice generates a tunable spin magnetic moment controlled by…
Computer simulations are presented of the isotropic-to-nematic transition in a liquid crystal confined between two parallel plates a distance H apart. The plates are neutral and do not impose any anchoring on the particles. Depending on the…