相关论文: Water adsorption on amorphous silica surfaces: A C…

Series of molecular dynamics simulations for 2-propanol-water mixtures, as a function of temperature (between freezing and room temperature) and composition (xip= 0, 0.5, 0.1 and 0.2) have been performed for temperatures reported in the…

The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the ReaxFF framework. The formation of a distinct buckled adsorbate…

Utilising Car-Parrinello molecular dynamics simulations, the finite temperature behaviour of water trimers, (H2O)3, in both neutral and anionic frameworks, has been investigated. A significant structural change in the anionic structure has…

Simulations of the kinetic friction due to a layer of adsorbed molecules between two crystalline surfaces are presented. The adsorbed layer naturally produces friction that is consistent with Amontons' laws and insensitive to parameters…

We investigate the conformation, position, and dynamics of core-shell nanoparticles (CSNPs) composed of a silica core encapsulated in a cross-linked poly-N-isopropylacrylamide shell at a water-oil interface for a systematic range of core…

Sessile droplets of aqueous poly(ethylene oxide) solution, with average molecular weight of 100 kDa, are monitored during evaporative drying at ambient conditions over a range of initial concentrations $c_0$. For all droplets with $c_0 \geq…

The adsorption of methanol (CH3OH) at the Fe3O4(001)-c(2x2) surface was studied using X-ray photoelectron spectroscopy (XPS), scanning tunneling microscopy (STM), and temperature-programmed desorption (TPD). CH3OH adsorbs exclusively at…

Using ab initio molecular dynamics (AIMD) simulations, based on density functional theory that also accounts for van der Waals interactions, we study the oxidation of gas phase CO on MoSe$_2$ with a Se vacancy and oxygen coverage of…

Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…

Synperonic F-108 (generic name, 'pluronic') is a micelle forming triblock copolymer of type ABA, where A is polyethylene oxide (PEO) and B is polypropylene oxide (PPO). At high temperatures, the hydrophobicity of the PPO chains increase,…

A variety of metal vacuum systems display the celebrated 1/t pressure, namely power-law dependence on time t, with the exponent close to unity, the origin of which has been a long-standing controversy. Here we propose a chemisorption model…

We have developed a simulation model to describe particle adsorption to and desorption from liquid interfaces. Using this model we formulate a closed interfacial equation of state for repulsive elastic spheres. The effect of a long-range…

Due to particle conservation, Canonical Molecular Dynamics (MD) simulations fail in the description of surface phase transitions involving coverage or lateral density changes. However, a step on the surface can act effectively as a source…

Water is essential for life and technological applications, mainly for its unique thermodynamic and dynamic properties, often anomalous or counterintuitive. These anomalies result from the hydrogen-bonds fluctuations, as evidenced by…

In previous laboratory experiments, we measured the temperature dependence of sticking forces between micrometer grains of chondritic composition. The data showed a decrease in surface energy by a factor ~5 with increasing temperature.…

The ultraviolet (UV) photodissociation of amorphous water ice at different ice temperatures is investigated using molecular dynamics (MD) simulations and analytical potentials. Previous MD calculations of UV photodissociation of amorphous…

We apply ab initio molecular dynamics (AIMD) methods in conjunction with the thermodynamic integration or "lambda-path" technique to compute the intrinsic hydration free energies of Li+, Cl-, and Ag+ ions. Using the Perdew-Burke-Ernzerhof…

We study fluid structure and water-like anomalies of a system constituted by dimeric particles interacting via a purely repulsive core-softened potential by means of integral equation theories. In our model, dimers interact through a…

Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be…

In a low-temperature study with a scanning tunneling microscope (STM), the irreducible lateral motion of a CO molecule adsorbed on a Si(001) surface showed a hyperlinear dependence on the tunneling current. This dependence implies that the…