Related papers: Hydration of methanol in water. A DFT-based molecu…
The separation of liquid mixture components is relevant to many applications -- ranging from water purification to biofuel production -- and is a growing concern related to the UN Sustainable Development Goals (SDGs), such as ``Clean water…
Since the structural transformations observed in water-ethanol binary mixtures are apparently driven by relatively weak intermolecular forces (like hydrophobicity and hydrogen bonding) that often cooperate to form self assembled structures,…
We present the results of dynamic in-situ 3D X-ray imaging of methane hydrates microstructure during methane hydrate formation and decomposition in sand samples. Short scanning times and high resolution provided by synchrotron X-rays…
We assess the performance of molecular densityfunctional theory (MDFT) to predict hydration freeenergies of the small drug-like molecules benchmark,FreeSolv. MDFT in the hyper-netted chain approx-imation (HNC) coupled with a pressure…
Molecular dynamics computer simulations have been conducted on neat liquid methanol, using three different united atom (three site) interatomic potentials: TraPPE [J. Phys. Chem. B 105, 3093 (2001)], UAM-I [J. Mol. Liq. 323, 114576 (2021)]…
A one dimensional (1-D), isothermal model for a direct methanol fuel cell (DMFC) is presented. This model accounts for the kinetics of the multi-step methanol oxidation reaction at the anode. Diffusion and crossover of methanol are modeled…
Aqueous mixtures of 1-propanol have been investigated by high-energy synchrotron X-ray diffraction upon cooling. X-ray weighted total scattering structure factors of 6 mixtures, from 8 mol% to 89 mol% alcohol content, as well as that of…
Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…
We have performed Molecular Dynamics simulations of ectoine, hydroxyectoine and urea in explicit solvent. Special attention has been spent on the local surrounding structure of water molecules. Our results indicate that ectoine and…
The behavior of liquid water under an electric field is a crucial phenomenon in science and engineering. However, its detailed description at a microscopic level is difficult to achieve experimentally. Here we report on the first ab initio…
Water evaporation is critically important for hydrogels in open-air applications, but theoretically modeling is difficult due to the complicated intermolecular interactions and sustained deformation. In this work, we construct a simplified…
Droplets of a pure fluid, such as water, in an open container surrounded by gas, are thermodynamically unstable and evaporate quickly. In a recent paper [Archer et al. J. Chem. Phys. {\bf 159}, 194403 (2023)] we employed lattice density…
A theoretical treatment based upon the quasi-chemical theory of solutions predicts the most probable number of water neighbors in the inner shell of a Li+ ion in liquid water to be four. The instability of a six water molecule inner sphere…
In the supercooled regime at elevated pressure two forms of liquid water, high-density (HDL) and low-density (LDL), have been proposed to be separated by a coexistence line ending at a critical point, but a connection to ambient conditions…
The separation of liquid mixture has been studied for a long time. Separation proceeds based on the difference in physical properties including pore size and electrostatic interaction. Therefore, there are many difficulties in separation of…
Electronic structure theory provides a foundation for understanding chemical transformations and processes in complex chemical environments. Our work is focused on the NWChemEx project that has selected two interrelated science challenges…
The nature of mobility of ions and water molecules in dilute aqueous solutions of electrolytes (at most fifteen water molecules per ion) is investigated. It is shown that the behavior of the mobility coefficients of water molecules and…
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In…
In this paper we carry out numerical analysis for a family of simplified gas transport models with hydrate formation and dissociation in subsurface, in equilibrium and non-equilibrium conditions. These models are adequate for simulation of…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…