Related papers: Hydrogen bonding and percolation in propan-2-ol --…
For glymes of general formula CH3O(CH2CH2O)uCH3, with u = 1, 2, 3, 4, the densities of the (2-propanol + glyme) systems at temperatures ranging from (293.15 to 303.15) K and at pressure 0.1 MPa were determined using a DSA 5000 densimeter…
Molecular simulation study of the heat capacity of metastable water between 100K and 300K Molecular simulations have been used to study the heat capacity of metastable liquid water at low temperature adsorbed on a smooth surface. These…
We have introduced a new method of estimating the electron temperature and density of H II regions by using single dish observations. In this method, multiple hydrogen radio recombination lines of different bands are computed under the…
The assembly of complex structures is driven by an interplay between several intermolecular interactions, from strong covalent bonds to weaker dispersion forces. Surface-based self-assembly is particularly amenable to modeling and measuring…
Recent x-ray Compton scattering experiments in ice have provided useful information about the quantum nature of the interaction between H$_2$O monomers. The hydrogen bond is characterized by a certain amount of charge transfer which could…
Hydrophobic solutes significantly alters water hydrogen bond network. The local alteration of solvation struc-tures get reflected in the vibrational spectroscopic signal. Although it is possible to detect this microscopicfeatures by modern…
We report the results of the X-ray diffraction study of B2O3 glass in the pressure interval up to 10 GPa in the 300-700 K temperature range, the results of in-situ volumetric measurements of the glass at pressures up to 9 GPa at room…
Water interactions with organic surfaces are of central importance in biological systems and many Earth system processes. Here we describe experimental studies of water collisions and uptake kinetics on liquid and solid butanol from 160 to…
We consider how the infrared intensity of an O-H stretch in a hydrogen bonded complex varies as the strength of the H-bond varies from weak to strong. We obtain trends for the fundamental and overtone transitions as a function of…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
This work investigates the impingement of a liquid microdroplet onto a glass substrate at different temperatures. A finite-element model is applied to simulate the transient fluid dynamics and heat transfer during the process. Results for…
The Raman coupling coefficients of site- and bond-percolators at concentration higher than percolation threshold are computed for two scattering mechanisms: Bond Polarizability (BPOL) and Dipole-Induced-Dipole (DID). The results show that…
We perform molecular dynamics simulations using the extended simple point charge SPC/E water model in order to investigate the dynamical behavior of supercooled-stretched water. We focus on the behavior of the translational diffusion…
In this Letter, we present a simple model of aqueous interfacial molecular structure and we use this model to isolate the effects of hydrogen bonding on the dielectric properties of the liquid water-vapor interface. By comparing this model…
We explore the dependence of a wide set of properties of monohydric alcohols on temperature by using the isobaric-isothermal molecular dynamics computer simulations. Namely, methanol (MeOH), ethanol (EtOH) and 1-propanol (PrOH) alcohols are…
Molecular chirality is a key concept in chemistry with implications for the origin of life and the manufacturing of pharmaceuticals. Previous simulations of a chiral molecular model with an energetic bias towards homochiral interactions…
The structural and dynamical properties of water confined in nanoporous silica with a pore diameter of 2.7 nm were investigated by performing large-scale molecular dynamics simulations using the reactive force field. The radial distribution…
This paper summarizes the properties of strongly correlating liquids, i.e., liquids with strong correlations between virial and potential energy equilibrium fluctuations at constant volume. We proceed to focus on the experimental…
Isotopically layered amorphous solid water films were used to measure the diffusivity of deeply supercooled liquid water near the glass transition. The films, composed of separate layers of oxygen 16 and oxygen 18 labeled water, were grown…
Injecting hydrogen into the natural gas grid supports gradual decarbonization. To check the accuracy of equations of state for hydrogen-enriched natural gas mixtures, precise density data from well-characterized reference mixtures are…