Related papers: In Silico Seawater
We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In…
We use {\it ab initio} molecular dynamics simulations to study a sample of liquid silica containing 3.84 wt.% H$_2$O.We find that, for temperatures of 3000 K and 3500 K,water is almost exclusively dissolved as hydroxyl groups, the silica…
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…
The peculiar structuring of liquid water stems from a fine-tuned molecular principle embodying the two different interaction demands of the water molecule: The formation of hydrogen bonds or the compensation for coordination defects. Here…
We have investigated the dynamics of water confined in mesostructured porous silicas (SBA-15, MCM-41) and four periodic mesoporous organosilicas (PMOs) by dielectric relaxation spectroscopy. The influence of water-surface interaction has…
Sea ice harbours a rich community of well-adapted microorganisms that inhabit liquid micro-spaces where extreme conditions prevail. Currently at risk under climate change, the sea-ice microbiome holds mysteries about evolution of life on…
Environmental science almost invariably proposes problems of extreme complexity, typically characterized by strongly nonlinear evolution dynamics. The systems under investigation have many degrees of freedom - which makes them complicated -…
The Linear Mixing Approximation (LMA) is often used in planetary models for calculating the equations of state (EoSs) of mixtures. A commonly assumed planetary composition is a mixture of rock and water. Here we assess the accuracy of the…
Transitions between metastable conformations of a dipeptide are investigated using classical molecular dynamics simulation with explicit water molecules. The distribution of the surrounding water at different moments before the transitions…
Environmental molecular beam experiments are used to examine water interactions with liquid methanol films at temperatures from 170 K to 190 K. We find that water molecules with 0.32 eV incident kinetic energy are efficiently trapped by the…
Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials been widely studied for emerging electronic properties. In this work, we use computational simulations to examine the water adsorption on TMDs…
Atmosphere and ocean are coupled via air-sea interactions. The atmospheric conditions fuel the ocean circulation and its variability, but the extent to which ocean processes can affect the atmosphere at decadal time scales remains unclear.…
Dissipative particle dynamics (DPD) is a novel particle method for mesoscale modeling of complex fluids. DPD particles are often thought to represent packets of real atoms, and the physical scale probed in DPD models are determined by the…
The paper deals with the fundamental problem of a modeling of the physical, in particular, thermal hydraulic processes, in various media of fractal structure of the natural, technological and technical systems and devices. The examples of a…
The crystalline structure of minerals due to the highly ordered assembly of its constituent atoms, ions or molecules confers a considerable hardness and brittleness to the materials. As a result, they are generally subject to fracture. Here…
The interactions of a hydrophilic surface with water can significantly influence the characteristics of the liquid water interface. In this manuscript, we explore this influence by studying the molecular structure of liquid water at a…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…
Ocean salinity is known to dramatically affect the climates of Earth-like planets orbiting Sun-like stars, with high salinity leading to less ice and higher surface temperature. However, how ocean composition impacts climate under different…
The properties and stability of hydrous phases are key to unraveling the mysteries of the water cycle in Earth's interior. Under the deep lower mantle conditions, hydrous phases transition into a superionic state. However, the influence of…
We study the wetting properties of water on silica surfaces using molecular dynamics (MD) simulations. To describe the intermolecular interaction between water and silica atoms, two types of interaction potential models are used: the…