相关论文: Local structure correlations in plastic cyclohexan…

We study the finite size scaling behaviour of the specific heat of thin films in the neighbourhood of the lambda-transition. To this end we have simulated the improved two-component phi^4 model on the simple cubic lattice. We employ free…

High entropy oxides (HEO)s have garnered much interest due to their available high degree of tunability. Here, we study the local structure of (MgNiCuCoZn)0.167(MnCr)0.083O, a composition based on the parent HEO (MgNiCuCoZn)0.2O.We…

In many cases, the stability of complex structures in colloidal systems is enhanced by a competition between different length scales. Inspired by recent experiments on nanoparticles coated with polymers, we use Monte Carlo simulations to…

The structure of the recently identified metastable ice XVII, obtained by release of hydrogen from the C$_0$ D$_2$O-H$_2$ compound (filled ice), has been accurately measured by neutron powder diffraction. The diffraction pattern is indexed…

The orientational correlation scheme introduced earlier for tetrahedral molecules is extended for being able to classify orientational correlations between pairs of high symmetry molecules. While in the original algorithm a given…

By means of Diffusion Monte Carlo calculations, we obtained the complete phase diagrams of H$_2$ adsorbed on the outer surface of isolated armchair carbon nanotubes of radii ranging from 3.42 to 10.85 \AA. We only considered density ranges…

Monte Carlo simulations and finite-size scaling analysis have been carried out to study the critical behavior in a two-dimensional system of particles with two bonding sites that, by decreasing temperature or increasing density, polymerize…

We investigate the internal structure of a polymer during collapse from an expanded coil to a compact globule. Collapse is more probable in local regions of high curvature, so a smoothing of the fractal polymer structure occurs that…

The ordering transitions of a 2D lattice liquid characterized by a single favoured local structure (FLS) are studied using Monte Carlo simulations. All eight distinct geometries for the FLS are considered and we find a variety of ordering…

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…

We demonstrate, via numerical simulations, that the relaxation dynamics of supercooled liquids correlates well with a plastic length scale measuring a particle's response to impulsive localized perturbations and weakly to measures of local…

We have used the IRAM 30-m and FCRAO 14-m telescopes to observe the molecular clumps associated with 12 ultracompact (UC) HII regions in the J=6-5, 8-7 and 13-12 rotational transitions of methyl-acetylene (CH3C2H). Under the assumption of…

We utilize single-crystal neutron diffraction to study the $C2/m$ structure of potassium hydrogen carbonate (KHCO$_3$) and macroscopic quantum entanglement above the phase transition at $T_c = 318$ K. Whereas split atom sites could be due…

Methane is the simplest hydrocarbon, yet it exhibits an extraordinarily complicated series of crystal phases. Notably, the non-plastic phases have large unit cells with nearly, but not quite cubic symmetry. Furthermore, although non-polar…

The structure of graphite-like BCx phases (x = 1, 1.5, 3, 4, 32) has been studied using conventional X-ray diffraction. The results have been obtained, which unambiguously point to turbostratic (one- dimensionally disordered) structure of…

Crystallization of alkane mixtures has been studied extensively for decades. However, majority of the available data consider the behaviour of alkanes with chain length of 21 C-atoms or more. Furthermore, important information about the…

A cascade of phase transitions from square to hexagonal lattice is studied in 2D system of particles interacting via core-softened potential. Due to the presence of two length-scales of repulsion, different local configurations with four,…

A hexagonal structure of solid molecular hydrogen with $P6_122$ symmetry is calculated to be more stable below about 200 GPa than the monoclinic $C2/c$ structure identified previously as the best candidate for phase III. We find that the…

According to experimental data on X-ray scattering and reflectometry with the use of synchrotron radiation, a two-dimensional crystallization phase transition in a monolayer of melissic acid at the n-hexane - water interface with a decrease…

This paper reviews recent Monte Carlo simulation studies of the glassy behavior in thin polymer films. The simulations employ a version of the bond-fluctuation lattice model, in which the glass transition is driven by the competition…