Ethanol in aqueous solution studied by microjet photoelectron spectroscopy and theory
H Ågren, O Björneholm, G Ohrwall… - Accounts of chemical …, 2022 - ACS Publications
Conspectus By combining results and analysis from cylindrical microjet photoelectron
spectroscopy (cMJ-PES) and theoretical simulations, we unravel the microscopic properties …
spectroscopy (cMJ-PES) and theoretical simulations, we unravel the microscopic properties …
Hyperloo** carbon nanotube-graphene oxide nanoarchitectonics as membranes for ultrafast organic solvent nanofiltration
Membrane technology is a key enabler for a circular pharmaceutical industry, but chemically
resistant polymeric membranes for organic solvent nanofiltration (OSN) often suffer from …
resistant polymeric membranes for organic solvent nanofiltration (OSN) often suffer from …
Graphene Oxide and Its Derivatives as Adsorbents for PFOA Molecules
Effective, low-cost adsorbents are needed to remove perfluoroalkyl and polyfluoroalkyl
substances (PFAS) from water sources. Carbon-based materials are promising PFAS …
substances (PFAS) from water sources. Carbon-based materials are promising PFAS …
Non-monotonic composition dependence of the breakdown of Stokes–Einstein relation for water in aqueous solutions of ethanol and 1-propanol: explanation using …
A series of experimental and simulation studies examined the validity of the Stokes–Einstein
relationship (SER) of water in binary water/alcohol mixtures of different mixture …
relationship (SER) of water in binary water/alcohol mixtures of different mixture …
An atomistic explanation of the ethanol–water azeotrope
V Carravetta, AH de Abreu Gomes… - Physical Chemistry …, 2022 - pubs.rsc.org
Ethanol and water form an azeotropic mixture at an ethanol molecular percentage of∼
91%(∼ 96% by volume), which prohibits ethanol from being further purified via distillation …
91%(∼ 96% by volume), which prohibits ethanol from being further purified via distillation …
Self-diffusion and shear viscosity of pure 1-alkanol unary system: molecular dynamics simulation and review of experimental data
Self-diffusion coefficients and shear viscosity coefficients of pure 1-alkanol liquids from
methanol to 1-hexanol were predicted using molecular dynamics (MD) simulations. These …
methanol to 1-hexanol were predicted using molecular dynamics (MD) simulations. These …
[HTML][HTML] Temperature-dependent structure of methanol-water mixtures on cooling: X-ray and neutron diffraction and molecular dynamics simulations
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 …
and neutron diffraction at low temperatures. We are thus able to report the first complete sets …
Study of phase equilibria and thermodynamic properties of liquid mixtures using the integral equation theory: Application to water and alcohol mixtures
A theoretical method for calculating the thermodynamic properties and phase equilibria of
liquid–liquid mixtures using the integral equation theory is proposed. The solvation chemical …
liquid–liquid mixtures using the integral equation theory is proposed. The solvation chemical …
Molecular dynamics simulation of vapor-liquid equilibrium in 1-alkanol unary systems: a study of surface tension, density, and vapor pressure of TraPPE-UA force field
The vapor-liquid equilibrium of six primary alcohols (1-alkanol) ranging from methanol to 1-
hexanol was studied using molecular dynamics simulations using TraPPE-UA potential …
hexanol was studied using molecular dynamics simulations using TraPPE-UA potential …
Identical Diffusion Distributions and Co-Cluster Formation Dictate Azeotrope Formation: Microscopic Evidences and Experimental Signatures
What selects azeotropic pairs and governs the azeotropic conditions (composition and
temperature) is an open and intriguing question. A combined simulation and experimental …
temperature) is an open and intriguing question. A combined simulation and experimental …