Henry’s Law Constant of Noble Gases in Water, Methanol, Ethanol, and Isopropanol by Experiment and Molecular Simulation

Abstract

Henry's law constant data for the noble gases helium, neon, argon, krypton, xenon and radon in the pure solvents water, methanol, ethanol and propan-2-ol are predicted over a wide temperature range by molecular simulation. Furthermore, gas solubility measurements are carried out for neon, krypton and xenon in propan-2-ol, yielding experimental Henry's law constant values that are employed, together with data from literature, to evaluate present simulation results. Suitable molecular force eld models are identied for each binary system and new models for helium and neon are presented. By examining the entire set of binary systems, a characteristic trend of the solubility behavior concerning the molecular size of the solutes and solvents is identied. The I present work contributes consistent Henry's law constant data for 24 binary solutesolvent pairs over the entire relevant temperature range and improves the database considerably.

At least three xenon binding sites in the glycine binding domain of the N-methyl D-aspartate receptor

“…Such a small, though significant difference could be due to the choice of the water model, namely, TIP3P (see Methods). Indeed, results in fair agreement with experimental data have been obtained with the same xenon interaction parameters and either the SPC/E [40] or the TIP4P/2005 models [41]. However, the choice of the xenon parameters themselves, or of the mixing rules assumed for the description of xenon-water interactions [40,60], may also play a role in this discrepancy.…”

“…Short range electrostatic and van der Waals interactions were cut off at 1.2 nm, longrange electrostatics being handled through the particle mesh Ewald method [39]. The xenon Lennard-Jones interaction parameters are the following ones: σ Xe = 0.4063 nm, Xe = 2.35 kJ • mole −1 [40,41].…”

MoSDeF-GOMC: Python Software for the Creation of Scientific Workflows for the Monte Carlo Simulation Engine GOMC

“…In this work, the Ewald summation was used, while Linnemann et al used the reaction field method. 110 However, without having access to the simulation code, or workflow for the Linnemann et al calculations, it is challenging to definitively identify the source of the discrepancies between the two data sets. This situation underscores the need for software like MoSDeF-GOMC, which encodes all simulation parameters (for example, force field parameters, potential cutoffs, long-range corrections for Lennard−Jones and electrostatic interactions, and Monte Carlo move types and ratios) within the workflow.…”

Solubility of Hydrophobes into Macrocyclic Hosts

“…The guests considered are helium (He), neon (Ne), argon (Ar), krypton (Kr), xenon (Xe), and radon (Rn), while the hosts are CB5, CB6, and α-CD. All-atom models are employed: the TIP4P/2005 model for water, the q4md-CD model for α-CD, a 6–12 type Lennard-Jones (LJ) potential − for noble gases, and the Generalized Amber Force Field combined with the RESP2 partial charges for CBs. The LJ parameters for cross interactions are obtained through the Lorentz–Berthelot combination rules.…”