Related papers: Aqueous solvation of methane from first principles
In the context of nuclear fuel recycling and environmental issues, the understanding of the properties of radio-elements with various approaches remains a challenge regarding their dangerousness. Moreover, experimentally, it is imperative…
Liquid 4He has been studied extensively for almost a century, but there are still a number of outstanding weak or missing links in our comprehension of it. This paper reviews some of the principal paths taken in previous research and then…
We investigate freely cooling systems of rough spheres in two and three dimensions. Simulations using an event driven algorithm are compared with results of an approximate kinetic theory, based on the assumption of a generalized homogeneous…
Molecular dynamics is a powerful method for studying the behaviour of materials at high temperature. In practice, however, its effectiveness in representing real systems is limited by the accuracy of the forces, finite size effects,…
We have performed Molecular Dynamics simulations of ectoine, hydroxyectoine and urea in explicit solvent. Special attention has been spent on the local surrounding structure of water molecules. Our results indicate that ectoine and…
We study the dynamics of a one-component liquid constrained on a spherical substrate, a 2-sphere, and investigate how the mode-coupling theory (MCT) can describe the new features brought by the presence of curvature. To this end we have…
The hydrophobic interaction, often combined with the hydrophilic or ionic interactions, makes the behavior of aqueous solutions very rich and plays an important role in biological systems. Theoretical and computer simulation studies haven…
Using molecular dynamics simulations we study the slow dynamics of a hard sphere fluid confined in a disordered porous matrix. The presence of both discontinuous and continuous glass transitions as well as the complex interplay between…
The turbulent flow of a fluid carrying trace amounts of a condensable species through a differentially cooled vertical channel geometry is simulated using single-phase direct numerical simulations. The release of latent heat during…
Solutions of {\it trans}$-$polyisoprene in cyclohexane are investigated in atomistic detail at different compositions at two different temperatures. We investigate the influence of polymer concentration on the dynamics of the solvent…
Hydrophobic interactions are central to biological self-assembly and soft matter organization, yet their microscopic origins remain debated. A key hallmark is the strengthening of attraction between hydrophobic solutes with increasing…
Methanol is an amphiphilic solute whose aqueous solutions exhibit distinctive physical properties. The volume change upon mixing, for example, is negative across the entire composition range, indicating strong association. We explore the…
Performing molecular dynamics simulations for all-atom models, we characterize the conformational and structural relaxations of poly(ethylene oxide) and poly(propylene oxide) melts. The temperature dependence of these relaxation processes…
In this paper we carry out numerical analysis for a family of simplified gas transport models with hydrate formation and dissociation in subsurface, in equilibrium and non-equilibrium conditions. These models are adequate for simulation of…
We present the results from three dimensional hydrodynamical simulations of decaying high-speed turbulence in dense molecular clouds. We compare our results, which include a detailed cooling function, molecular hydrogen chemistry and a…
Proton ordering in water ice is a paradigmatic order-disorder transition in a locally constrained system. The ice rules require exactly two hydrogens close to each oxygen, restricting the disorder to an exponentially large yet strongly…
First-principle modeling of dense hydrogen is crucial in materials and planetary sciences. Despite its apparent simplicity, predicting the ionic and electronic structure of hydrogen is a formidable challenge, and it is connected with the…
Recent experiments on liquid water show collective dipole orientation fluctuations dramatically slower then expected (with relaxation time $>$ 50 ns) [D. P. Shelton, Phys. Rev. B {\bf 72}, 020201(R) (2005)]. Molecular dynamics simulations…
Thermodynamic properties of the particles interacting through smooth version of Stell-Hemmer interaction were studied using Wertheim's thermodynamic perturbation theory. The temperature dependence of molar volume, heat capacity, isothermal…
We perform an extensive computational study of binary mixtures of water and short-chain alcohols resorting to two-scale potential models to account for the singularities of hydrogen bonded liquids. Water molecules are represented by a well…