Related papers: Hydration of methanol in water. A DFT-based molecu…
The methanol molecule is a sensitive probe of astrochemistry, astrophysics, and fundamental physics. The first-principles elucidation and prediction of its rotation-torsional-vibrational motions are enabled in this work by the computation…
The paper is dedicated to the mechanics of the methane bubbles in the gas hydrate stability zone of the basin. Transformation of deep-water methane bubbles into solid hydrate was investigated in Lake Baikal in situ. Released from the bottom…
We present a 2D lattice model of water to study the effects of ion hydration on the properties of water. We map the water molecules as lattice particles consisting of a single Oxygen at the center of a site and two Hydrogen atoms on each…
The density and orientational relaxation of bulk water can be separately studied by depolarized light scattering (DLS) and dielectric spectroscopy (DS), respectively. Here we ask the question of what are the leading collective modes…
Dielectric response in methanol measured in wide pressure and temperature range ($P < 6.0$ GPa; 100 K $<T<$ 360 K) reveals a series of anomalies which can be interpreted as a transformation between several solid phases of methanol including…
At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of…
There is a long-standing question about the molecular configuration of interfacial water molecules in the proximity of solid surfaces, particularly carbon atoms which play a crucial role in electrochemistry and biology. In this study, the…
Water-alcohol mixtures exhibit many abnormal physicochemical properties, the origins of which remain controversial. Here we use transmission electron microscopy (TEM), nanoparticle tracking analysis (NTA), and atomic force microscopy (AFM)…
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…
Imidazoline-based nitroxide radicals are often used as spin probes for medium acidity and polarity in different systems. In this work, using the density functional theory (DFT) approach, we have studied how physico-chemical characteristics…
The aim of this study is to investigate the distribution and excitation of the methanol gas around Cep A and to describe the physical conditions of the region. In addition the large scale abundance distribution is determined in order to…
Dimensions and molecular structure play pivotal roles in the principle of heat conduction. The dimensional characteristics of solution within nanoscale systems depend on the degrees of confinement. However, the influence of such variations…
Ab initio molecular dynamics (AIMD) simulations have been performed on aqueous solutions of four simple sugars, {\alpha}-D-glucose, \b{eta}-D-glucose, {\alpha}-D-mannose and {\alpha}-D-galactose. Hydrogen bonding (HB) properties, such as…
In this work we study the dynamic behaviour of compound shells of revolution partially filled with an ideal incompressible fluid based on boundary-value problems. New analytical mathematical model with corresponding discrete scheme for the…
We have employed molecular dynamics simulations based on the TIP4P/2005 water model to investigate the local structural, dynamical, and dielectric properties of the two recently reported body-centered-cubic and face-centered-cubic plastic…
Dipole-conserving fluids serve as examples of kinematically constrained systems that can be understood on the basis of symmetry. They are known to display various exotic features including glassylike dynamics, subdiffusive transport, and…
We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 C) under normal pressure. Using a spherically curved Ge crystal an energy…
An accurate description of the structure and dynamics of interfacial water is essential for phospholipid membranes, since it determines their function and their interaction with other molecules. Here we consider water confined in stacked…
Molecular models of real fluids are validated by comparing the vapor-liquid surface tension from molecular dynamics (MD) simulation to correlations of experimental data. The considered molecular models consist of up to 28 interaction sites,…
Cold cores are an early step of star formation, characterized by densities > 10$^4$ cm$^{-3}$, low temperatures (< 15 K), and very low external UV radiation. We investigate the physico-chemical processes at play to tracing the origin of…