相关论文: Orientational orders in binary mixtures of hard HG…

We investigate the formation of the recently detected HNSO molecule using quantum chemical calculations on ices and astrochemical models in tandem. Our results indicate that HNSO is efficiently produced on grain surfaces through reactions…

A novel kind of crystal order in high-density nanoconfined bilayer ice is proposed from molecular dynamics and density-functional theory simulations. A first-order transition is observed between a low-temperature proton-ordered solid and a…

Our aim is to calculate the evolution of Algol binaries within the framework of the osculating orbital theory, which considers the perturbing forces acting on the orbit of each star arising from mass exchange via Roche lobe overflow (RLOF).…

In recent years, experimental and theoretical investigations have shown that anisotropic colloids can self-organise into ordered porous monolayers, where the interplay of localised bonding sites, so called patches, with the particle's shape…

Molecular dynamics simulations are performed to study the [100] and [111] orientations of the crystal-melt interface between an ordered two-component hard sphere with a NaCl structure and its coexisting binary hard-sphere fluid. The…

A previously developed fundamental measure fucntional [J. Chem. Phys. vol.107, 6379 (1997)] is used to study the phase behavior of a system of parallel hard cubes. The single-component fluid exhibits a continuous transition to a solid with…

Anisotropic optical spectra coupled with antiferromagnetic spin ordering (SO) and orbital ordering (OO) have been investigated for single crystals of LaVO_{3} and YVO_{3}. The orbital-dependent Mott-Hubbard gap transitions are observed…

We investigate the chemical evolution of a forming molecular cloud behind an interstellar shock wave. We conduct three-dimensional magnetohydrodynamics simulations of the converging flow of atomic gas, including a simple chemical network…

The molecules in lyotropic membranes are typically aligned with the surface normal. When these molecules are chiral, there is a tendency for the molecular direction to twist. These competing effects can reach a compromise by producing…

Purely entropic systems such as suspensions of hard rods, platelets and spheres show rich phase behavior. Rods and platelets have successfully been used as models to predict the equilibrium properties of liquid crystals for several decades.…

We present maps of the column densities of H$_2$O, CO$_2$, and CO ices towards the molecular cores B~35A, DC~274.2-00.4, BHR~59, and DC~300.7-01.0. These ice maps, probing spatial distances in molecular cores as low as 2200~AU, challenge…

Solid materials are commonly classified as crystalline or amorphous based on the presence or absence of long-range order.Metal-organic frameworks (MOFs), like other solids,also display markedly different properties and functions in these…

Colloidal particles dispersed in liquid crystals can form new materials with tunable elastic and electro-optic properties. In a periodic `blue phase' host, particles should template into colloidal crystals with potential uses in photonics,…

We present an improved model for studying the interactions between dipole moments of water molecules confined in beryl crystals, inspired by recent NMR experiments. Our model is based on a local crystal potential with dihexagonal symmetry…

We show in numerical simulations that a system of two coupled replicas of a binary mixture of hard spheres undergoes a phase transition in equilibrium at a density slightly smaller than the glass transition density for an unreplicated…

Rigidity Percolation is studied analytically on randomly bonded networks with two types of nodes, respectively with coordination numbers $z_1$ and $z_2$, and with $g_1$ and $g_2$ degrees of freedom each. For certain cases that model…

It has been well established that particulate systems show the jamming transition and critical scaling behaviors associated with it. However, our knowledge is limited to (nearly) monodisperse systems. Recently, a binary mixture of jammed…

A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of…

The frontier orbital sequence of individual dicyanovinyl-substituted oligothiophene molecules is studied by means of scanning tunneling microscopy. On NaCl/Cu(111) the molecules are neutral and the two lowest unoccupied molecular states are…

We examine the ordering properties of rectangular hard rods with length L and diameter D at a single planar wall and between two parallel hard walls using the second-virial density functional theory. The theory is implemented in the…