Related papers: Hydration of methanol in water. A DFT-based molecu…
The dynamics of a physical gel, namely the Low Molecular Mass Organic Gelator {\textit Methyl-4,6-O-benzylidene-$\alpha$ -D-mannopyranoside ($\alpha$-manno)} in water and toluene are probed by neutron scattering. Using high gelator…
A theoretical model for the effect of water hydrogen bonding on the thermodynamics of hydrophobic hydration is proposed as a combination of the classical density functional theory with the recently developed probabilistic approach to water…
Ion hydration and interfacial water play crucial roles in numerous phenomena ranging from biological to industrial systems. Although biologically relevant (and mostly smaller) ions have been studied extensively in this context, very little…
Methanol and complex organic molecules have been found in cold starless cores, where a standard warm-up scenario would not work because of the absence of heat sources. A recent chemical model attributed the presence of methanol and large…
Numerical solutions of the incompressible magnetohydrodynamic (MHD) equations are reported for the interior of a rotating, perfectly-conducting, rigid spherical shell that is insulator-coated on the inside. A previously-reported spectral…
In this paper, the self-assembly of condensed droplets on smooth and constrained surfaces under saturated vapor atmosphere of ethanol and methanol binary system is reported. Hexagonally ordered array of pores are obtained on smooth surfaces…
Methanol is an important tracer to probe physical and chemical conditions in the interstellar medium of galaxies. Methanol is also the most sensitive target molecule for probing potential space-time variations of the proton-electron mass…
Water is an unique material with a long list of thermodynamic, dynamic and structural anomalies, which are usually attributed to the competition between two characteristic length scales in the intermolecular interaction. It has been argued…
Molecular dynamics simulations are performed to study the temperature-dependent dynamics and structures of the hydration shells of elastin-like and collagen-like peptides. For both model peptides, it is consistently observed that, upon…
Physisorption of hydrogen molecules in metal-organic frameworks (MOFs) provides a promising way for hydrogen storage, in which the van der Waals (vdW) interaction plays an important role but cannot described by the density functional theory…
We investigated theoretically water evaporation from concentrated supramolecular mixtures, such as solutions of polymers or amphiphilic molecules, using numerical resolutions of a one dimensional model based on mass transport equations.…
Hydrodynamic density functional theory (DFT) is applied to analyse dynamic contact angles of droplets in order to assess its predictive capability regarding wetting phenomena at the microscopic scale and to evaluate its feasibility for…
Liquid water within the cathode Gas Diffusion Layer (GDL) and Gas Channel (GC) of Proton Exchange Membrane Fuel Cells (PEMFCs) is strongly coupled to gas transport properties, thereby affecting the electrochemical conversion rates. In this…
We investigate the deuteration of methanol towards the high-mass star forming region NGC 7538-IRS1. We have carried out a multi-transition study of CH$_3$OH, $^{13}$CH$_3$OH and of the deuterated fllavors, CH$_2$DOH and CH$_3$OD, between…
To analyze hydration effects on macromolecular diffusion, the friction coefficients of macromolecules were examined using molecular dynamics simulations with an all-atom model. In the present study, a method was introduced to decompose the…
In this work, we discuss the connection between the anomalies of the thermodynamic properties, experimentally observed in tertiary butyl alcohol (TBA) and water solutions, and the molecular clustering in these solutions, as revealed by…
In this work, the tetrahydrofuran (THF) hydrate-water interfacial free energy is determined at $500\,\text{bar}$, at one point of the univariant two-phase coexistence line of the THF hydrate, by molecular dynamics simulation. The Mold…
We report here how the hydration of complex surfaces can be efficiently studied thanks to recent advances in classical molecular density functional theory. This is illustrated on the example of the pyrophylite clay. After presenting the…
The influences of water molecules surrounding biological molecules during irradiation with heavy particles (atoms,ions) are currently a major subject in radiation science on a molecular level. In order to elucidate the underlying complex…
In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that…