Related papers: A molecular equation of state for alcohols which i…
An approximation within Wertheim's second order perturbation theory is proposed which allows for the development of a general solution for pure component fluids with an arbitrary number and functionality of association sites. The solution…
In this paper we develop a thermodynamic perturbation theory for two site associating fluids which exhibit bond cooperativity. We include both steric hindrance and ring formation such that the equation of state is bond angle dependent. Here…
It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Classical molecular simulation and statistical mechanics methods typically assume pairwise…
Extensive molecular dynamics computer simulations have been conducted for ethanol-water liquid mixtures in the water-rich side of the composition range, with 10, 20 and 30 mol % of the alcohol, at temperatures between room temperature and…
In this paper we obtain the first general multi-component solution to thermodynamic perturbation theory for the case that molecules can participate in cyclic double bonds. In contrast to previous authors, we do not restrict double bonding…
noindent Henry's law constants of the solutes methane, nitrogen, oxygen and carbon dioxide in the solvent ethanol are predicted by molecular simulation. The molecular models for the solutes are taken from previous work. For the solvent…
At low concentrations of methanol in ethanol-methanol binary system, the molecular interactions are seen to be uniquely complex. It is observed that the ethanol aggregates are not strictly hydrogen-bonded complexes; dispersion forces also…
Binary mixtures of water with lower alcohols display non-linear phase behaviour upon mixing which are attributed to potential cluster formation at molecular level. Unravelling such elusive structures requires the investigation of…
We have investigated the hydrogen-bonded structures in liquid methanol and a 7:3 mole fraction aqueous solution using classical Molecular Dynamics simulations at 298K and ambient pressure. We find that, in contrast to recent predictions…
The structure and dynamics of aqueous solvation of ethanol and ethylene are studied by DFT-based Car-Parrinello molecular dynamics. We did not find an enhancement of the structure of the hydrogen bonded network of hydrating water molecules.…
With gradual temperature increase in premelting regions of solid phase of methanol and high pressure phase of ethanol, and using novel procedure of separation of electrode polarization effects, we are able to register the contribution of…
Using modified Arrhenius approximations, the activation energies of water, alcohols, and hexane structure rearrangement reactions responsible for temperature dependences of their dynamic and dielectric characteristics were determined. The…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed.…
In a recent paper (Chabrier et al. 2019), we have derived a new equation of state (EOS) for dense hydrogen/helium mixtures which covers the temperature-density domain from solar-type stars to brown dwarfs and gaseous planets. This EOS is…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…
Restricting the number of attractive physical "bonds" that can form between particles in a fluid suppresses the usual demixing phase transition to very low particle concentrations, allowing for the formation of open, percolated, and…
The hydrogen-bonded structure of methanol-water mixtures is investigated over the entire alcohol concentration range (from $x_{\mathrm{Methanol}}=$ 0.1 to 1.0) at several temperatures, from 300 K down to the freezing point of the given…
We investigate the influence of hydrogen on the electronic structure of a binary transition metallic glass of V$_{80}$Zr$_{20}$. We examine the hybridization between the hydrogen and metal atoms with the aid of hard x-ray photoelectron…
Heavy-ion collisions covering a wide range of collision energies provide a vast amount of observables characterizing the properties of strongly-interacting matter. In particular collisions towards the high baryon-density regime of the QCD…