Related papers: Water adsorption on amorphous silica surfaces: A C…
The adsorption equilibrium constants of monovalent and divalent cations to material surfaces in aqueous media are central to many technological, natural, and geochemical processes. Cation adsorption/desorption is often proposed to occur in…
Molecular dynamics simulations are used to study the behavior of closely-fitting spherical and ellipsoidal particles moving through a fluid-filled cylinder at nanometer scales. The particle, the cylinder wall and the fluid solvent are all…
Various condensed phases of water, spanning from the liquid state to multiple ice phases, have been systematically investigated under extreme conditions of pressure and temperature to delineate their stability boundaries. This study focuses…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
Molecular dynamics computer simulations are used to investigate a silica melt confined between walls at equilibrium and in a steady-state Poisseuille flow. The walls consist of point particles forming a rigid face-centered cubic lattice and…
The adsorption of C60 on Si(111) has been studied by means of first-principles density functional calculations. A 2x2 adatom surface reconstruction was used to simulate the terraces of the 7x7 reconstruction. The structure of several…
Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…
Porous silica materials offer wide range of possibilities for enhancement of the productivity of oil reservoirs. However the mechanism of adsorption of polar components of crude oil on silica surface is poorly understood that hinders…
We study surface effects in amorphous polymer systems by means of computer simulation. In the framework of molecular dynamics, we present two different methods to prepare such surfaces. {\em Free} surfaces are stabilized solely by…
The instability of organometal halide perovskites when in contact with water is a serious challenge to their feasibility as solar cell materials. Although studies of moisture exposure have been conducted, an atomistic understanding of the…
We study the rotational and vibrational heating of diatomic molecules placed near a surface at finite temperature on the basis of macroscopic quantum electrodynamics. The internal molecular evolution is governed by transition rates that…
Water solid interfacial reactions are critical to understanding corrosion. More specifically, it is notoriously difficult to determine how water and solid interact beyond the initial chemisorption to induce the surface dissolution. Here, we…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
The adsorption of two kinds of porphyrin (Cu-TBPP) and perylene (PTCDA) derived organic molecules deposited on KBr and Al2O3 surfaces has been studied by non-contact force microscopy in ultra-high vacuum, our goal being the assembly of…
Modification of surfaces to enable dropwise condensation is a promising approach for achieving high condensation rates. In this work, we present an experimental study on condensation of water on copper surfaces coated with an ultrathin, 5…
We study the swelling and shrinking behavior of core-shell microgels adsorbed on silicon wafers. In these systems, the core is made of cross-linked poly(N isopropylmethacrylamide) and the shell consists of cross linked poly(N-n…
The behavior at the air/water interface of multilamellar tubes made of the ethanolamine salt of the 12-hydroxy stearic acid as a function of the temperature has been investigated using Neutron Reflectivity. Those tubes are known to exhibit…
Globally accurate full-dimensional ground state potential energy surface (PES) for the Cl($^2$P) + XCl $\to$ HCl + Cl($^2$P) reaction, a prototypical heavy-light-heavy abstract reaction, is developed using permutation invariant polynomial…
Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly on the…