Cover Image

Pressure dependent structure of neat liquid methanol, CH3OH: molecular dynamics simulations with various united atom type potentials

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Bakó, Imre, Pusztai, László, Pizio, Orest
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics Soft Condensed Matter
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Pressure effects in the properties of simple monohydric alcohols. Lessons from molecular dynamics simulations of united atom type UAM-EW model
by: Aguilar, M., et al.
Published: (2026)

II. Temperature trends in the properties of simple monohydric alcohols. Molecular dynamics simulations of united atom UAMI-EW model
by: Aguilar, M., et al.
Published: (2026)

On the temperature, pressure and composition effects in the properties of water-methanol mixtures. I. Density, excess mixing volume and enthalpy, and self-diffusion coefficients from molecular dynamics simulations
by: Sanchez, M. Cruz, et al.
Published: (2025)

Mechanical and thermodynamic routes to the liquid-liquid interfacial tension and mixing free energy by molecular dynamics
by: Ogawa, Rei, et al.
Published: (2024)

Enhanced premelting at the ice-rubber interface using all-atom molecular dynamics simulation
by: Kojima, Takumi, et al.
Published: (2025)

Mesoscopic modelling of bio-compatible PLGA polymers with coarse-grained molecular dynamics simulations
by: Bellussi, Francesco Maria, et al.
Published: (2024)

pH-dependent interfacial rheology of polymer membranes assembled at liquid-liquid interfaces using hydrogen bonds
by: de Baubigny, Julien Dupré, et al.
Published: (2025)

Structure and dynamics of ionic liquids under shear flow
by: Gholami, Abbas, et al.
Published: (2025)

Behavior of water and aqueous LiCl solutions confined in cylindrical silica pores: A wide temperature range molecular dynamics simulation study
by: Gautam, Siddharth, et al.
Published: (2024)

Free energy, rates, and mechanism of transmembrane dimerization in lipid bilayers from dynamically unbiased molecular dynamics simulations
by: Jackel, Emil, et al.
Published: (2024)

Dielectric permittivity of water confined in stacks of charged lipid layers: extracting profiles from molecular dynamics simulations using a modified Poisson-Boltzmann equation
by: Gardré, Ludovic, et al.
Published: (2025)

Chelation of the mercury ions by polyethyleneimine: Atomistic molecular dynamics study
by: Butovych, Halyna, et al.
Published: (2025)

Molecular dynamics simulations of water-ethanol mixtures. I. Composition trends in thermodynamic properties
by: Bautista, D. Benavides, et al.
Published: (2024)

Structure of liquid--vapor interfaces: perspectives from liquid state theory, large-scale simulations, and potential grazing-incidence X-ray diffraction
by: Höfling, Felix, et al.
Published: (2023)

An alternative approach to the osmotic second virial coefficient of protein solutions and its application to liquid liquid phase separation
by: Surfaro, Furio, et al.
Published: (2024)

Towards construction of microscopic model for smart coating of a solid surface
by: Pizio, O.
Published: (2025)

Macromolecular tribology at flowing solid/liquid interfaces
by: Velay, Malo, et al.
Published: (2026)

A methodology of quantifying membrane permeability based on returning probability theory and molecular dynamics simulation
by: Matsubara, Yuya, et al.
Published: (2024)

Deformed states in paraelectric and ferroelectric nematic liquid crystals
by: Lavrentovich, Oleg D.
Published: (2026)

Comparing the Mechanical and Thermodynamic Definitions of Pressure in Ice Nucleation
by: de Hijes, Pablo Montero, et al.
Published: (2025)

Topological origin of peak splitting in the structure factor of liquid water
by: Beaulieu, Zoé Faure, et al.
Published: (2026)

DFT study of ionic liquids adsorption on circumcoronene shaped graphene
by: Ruzanov, Anton, et al.
Published: (2017)

Orientational order in liquid crystal surface induced by evaporation of water droplet
by: Abe, Yusaku, et al.
Published: (2024)

Variations of saturation vapor pressure and evaporation rate of liquids with their vaporization enthalpy
by: Xu, Xuefeng, et al.
Published: (2025)

Suspensions of small ultra-soft colloids remain liquids in overcrowded conditions
by: Burger, Nikolaos A., et al.
Published: (2025)

Giant mobility of surface-trapped ionic charges following liquid tribocharging
by: Benrahla, Zouhir, et al.
Published: (2025)

Theory and modeling of molecular modes in the NMR relaxation of fluids
by: Santos, Thiago J. Pinheiro dos, et al.
Published: (2023)

Response of fluorescent molecular rotors in ternary macromolecular mixtures
by: Chi, Mingshan, et al.
Published: (2026)

Surface potentials of conductors in electrolyte solutions
by: Vinogradova, Olga I., et al.
Published: (2024)

Mapping electrostatic potential in electrolyte solution
by: Huang, Bo, et al.
Published: (2023)

Voids in liquids: peculiarities of molecular dynamics simulation of fluid systems
by: Fomin, Yu. D.
Published: (2026)

Ionic Selectivity of Nanopores: Comparison among Cases under the Hydrostatic Pressure, Electric Field, and Concentration Gradient
by: Zhang, Chao, et al.
Published: (2024)

Deep learning of committor for ion dissociation and interpretable analysis of solvent effects using atom-centered symmetry functions
by: Okada, Kenji, et al.
Published: (2025)

Quantifying the liquid-liquid transition in cold water/glycerol mixtures by ih-RIDME
by: Kuzin, Sergei, et al.
Published: (2025)

Highly coarse-grained polarisable water models for mesoscopic simulations
by: Seaton, Michael A., et al.
Published: (2026)

The Rouse ring chain with attractive harmonic potential of spherical symmetry
by: Fatkullin, Nail, et al.
Published: (2025)

Consequences of the failure of equipartition for the p-V behavior of liquid water and the hydration free energy components of a small protein
by: Asthagiri, Dilipkumar N., et al.
Published: (2024)

Coherent X-rays reveal anomalous molecular diffusion and cage effects in crowded protein solutions
by: Girelli, Anita, et al.
Published: (2024)

Martignac: Computational workflows for reproducible, traceable, and composable coarse-grained Martini simulations
by: Bereau, Tristan, et al.
Published: (2024)

A kinetic model to simulate charge flow through an electrochemical half cell
by: Veloza-Diaz, Diego, et al.
Published: (2025)