相关论文: Water adsorption on amorphous silica surfaces: A C…
We study the properties of a polycarbonate melt near a nickel surface as a model system for the interaction of polymers with metal surfaces by employing a multiscale modeling approach. For bulk properties a suitably coarse grained bead…
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…
The application of newly developed first-principle modeling techniques to liquid water deepens our understanding of the microscopic origins of its unusual macroscopic properties and behaviour. Here, we review two novel ab initio…
The melting-like transitions of Na8 and Na20 are investigated by ab initio constant energy molecular dynamics simulations, using a variant of the Car-Parrinello method which employs an explicit electronic kinetic energy functional of the…
Water interactions with organic surfaces are of central importance in biological systems and many Earth system processes. Here we describe experimental studies of water collisions and uptake kinetics on liquid and solid butanol from 160 to…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…
We have investigated the dynamics of liquid water confined in mesostructured porous silica (MCM-41) and periodic mesoporous organosilicas (PMOs) by incoherent quasielastic neutron scattering experiments. The effect of tuning the…
The kinetics of irreversible adsorption of spherical particles onto a flat surface is theoretically studied. Previous models, in which hydrodynamic interactions were disregarded, predicted a power-law behavior $t^{-2/3}$ for the time…
Chemical processes taking place on ice-grain mantles are pivotal to the complex chemistry of interstellar environments. In this study, we conducted a comprehensive analysis of the catalytic effects of an amorphous solid water (ASW) surface…
The formation of molecules in and on amorphous solid water (ASW) as it occurs in interstellar space releases appreciable amounts of energy that need to be dissipated to the environment. Here, energy transfer between CO$_2$ formed within and…
A molecular dynamics simulation of SPC/E water confined in a Silica pore is presented. The pore has been constructed to reproduce the average properties of a pore of Vycor glass. Due to the confinement and to the presence of a strong…
The adsorption and dissociation of isolated water molecule on Zr(0001) surface are theoretically investigated for the first time by using density-functional theory calculations. Two kinds of adsorption configurations with almost the same…
Water vapor capture through free surface flows plays a crucial role in various industrial applications, such as liquid desiccant air conditioning systems, water harvesting, and dewatering. This paper studies the dynamics of a silicone…
At room temperature and under ambient conditions, due to the adsorption, a water film is always present on silica surfaces. If the surface is investigated with a scanning probe method in Contact mode, this causes the formation of a meniscus…
In the quest to understand the formation of the building blocks of life, amorphous solid water (ASW) is one of the most widely studied molecular systems. Indeed, ASW is ubiquitous in the cold interstellar medium (ISM), where ASW-coated dust…
We use $^2$H NMR to study the rotational motion of supercooled water in silica pores of various diameters, specifically, in the MCM-41 materials C10, C12, and C14. Combination of spin-lattice relaxation, line-shape, and stimulated-echo…
We investigate the adsorption and diffusion behaviors of CO2, CH4, and N2 in interfacial systems composed of a polymer of intrinsic microporosity (PIM-1) and amorphous silica using grand canonical Monte Carlo (GCMC) and molecular dynamics…
The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab-initio molecular dynamics simulations in conjunction with an instantaneous surface definition [A. P.…
We investigate the impact of water, a polar solvent, on the optical absorption of prototypical silicon clusters with oxygen passivation. We approach this complex problem by assessing the contributions of three factors: chemical reactivity;…
The kinetics of water adsorption by a natural zeolite (clinoptilolite) sample has been investigated by high-frequency AC current intensity measurements. According to the achieved kinetic results, cations should play a relevant role in the…