相关论文: The Structure and Thermodynamic Stability of Rever…

An implementation of the Reverse Monte Carlo algorithm is presented for the study of amorphous tetrahedral semiconductors. By taking into account a number of constraints that describe the tetrahedral bonding geometry along with the radial…

Monomers and small clusters of such molecules can reversibly trap conduction band electrons in dilute alkane solutions. The dynamics and energetics of this trapping have been studied using pulse radiolysis - transient absorption…

We carried out numerical calculations by an extended-Hueckel program in order to check the analytical results reported in the preceding Part I and Part II. We typically consider alkali halide clusters composed of some tens of constituent…

The self assembly of linear surfactants into reverse micelles (RMs) in nonpolar solvents and their efficiency in reducing the interfacial tension is studied using dissipative particle dynamics simulations. Given the importance of RMs as…

We investigate the behaviour of a binary surfactant solution (AOT/water) as it is progressively concentrated in microfluidic evaporators. We observe in time a succession of phase transitions from a dilute solution up to a dense state, which…

The structural and dynamical properties of OCS molecules solvated in Helium clusters are studied using reptation quantum Monte Carlo, for cluster sizes n=3-20 He atoms. Computer simulations allow us to establish a relation between the…

The existence of approximately 30 noncentrosymmetric metals (NCSM) suggests a contraindication between crystal structures without inversion symmetry and metallic behavior. Those containing oxygen are especially scarce. Here we propose and…

RMs (reverse micelles) provide a controlled system for studying the unique structural and dynamic behaviors of confined water, thus gaining a general insight into the behavior or water under confinement and at interfaces. This study employs…

This study discovers a reversible order-disorder transition (ODT) in a 10-cation compositionally complex ceramic, (Nd0.15Pr0.15Dy0.8Ho0.8Er0.8Ti0.2Yb0.1Hf0.1Zr0.1Nb0.8)O7-delta, induced via annealing in oxidized vs. reduced environments at…

We modelled the aqueous solvation of a nonpolar solute as a function of the radius, temperature and pressure. In this study a simple two-dimensional Mercedes-Benz (MB) water model was used in NPT Monte Carlo simulations. This model has…

Stabilization and dispersion of electrical charge by colloids in non-polar media, such as nano-particles or inverse micelles, is significant for a variety of chemical and technological applications, ranging from drug delivery to e-ink. Many…

Clean oxide surfaces are generally hydrophilic. Water molecules anchor at undercoordinated surface metal atoms that act as Lewis-acid sites, and they are stabilized by H bonds to undercoordinated surface oxygens. The large unit cell of…

Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for…

Structural and thermodynamic properties of the model solution containing charged oligomers and the equivalent number of counterions were studied by means of the canonical Monte Carlo simulation technique. The oligomers are represented as…

Many soft-matter and biophysical systems are composed of monomers which reversibly assemble into rod-like aggregates. The aggregates can then order into liquid-crystal phases if the density is high enough, and liquid-crystal ordering…

We study Mott insulators of fermionic alkaline earth atoms, described by Heisenberg spin models with enhanced SU(N) symmetry. In dramatic contrast to SU(2) magnetism, more than two spins are required to form a singlet. On the square…

Thermoreversible sol-gel transitions in solutions of rod-like associating polymers are analyzed by computer simulations and by mean field models. The sol-gel transition is determined by the divergence of the cluster weight average. The…

We study the zero temperature phase diagram of a class of two-dimensional SU(N) antiferromagnets. These models are characterized by having the same type of SU(N) spin placed at each site of the lattice, and share the property that, in…

The current computational study investigates the changes in solvation dynamics of water when introducing hydrophobic side chains to the molecular probe N-methyl-6-oxyquinolinium betaine. High precision transient fluorescence and absorption…

We present the results of first-principles molecular-dynamics simulations of molten silicates, based on the density functional formalism. In particular, the structural properties of a calcium aluminosilicate $ [$ CaO-Al$_2$O$_3$-SiO$_2$ $…