Using computationally-determined properties for machine learning prediction of self-diffusion coefficients in pure liquids

JP Allers, CW Priest, JA Greathouse… - The Journal of Physical …, 2021 - ACS Publications
The ability to predict transport properties of liquids quickly and accurately will greatly
improve our understanding of fluid properties both in bulk and complex mixtures, as well as …

A review of fluids under nanoconfinement: Reactivity, geomechanics, phase transitions, and flow

KL McCormack, J Li, TJ Yoklavich, Y Xia - Physics of Fluids, 2024 - pubs.aip.org
Due to its many industrial applications, the physics associated with the nanoconfinement of
fluids has garnered great attention from the scientific community in roughly the last fifteen …

Confinement effects on distribution and transport of neutral solutes in a small hydrophobic nanopore

N Trebel, A Höltzel, U Tallarek - The Journal of Physical …, 2022 - ACS Publications
Molecular dynamics simulations are used to study confinement effects in small cylindrical
silica pores with extended hydrophobic surface functionalization as realized, for example, in …

Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models

H Kraus, M Högler, N Hansen - The Journal of Physical …, 2023 - ACS Publications
Molecular dynamics simulations of solvent-filled cylindrical silica mesopores of 5 nm
diameter are carried out to obtain a detailed molecular-level picture of the fluid structure and …

Predictive design of ordered mesoporous silica with well-defined, ultra-large mesopores

C Vogler, S Naumann, JR Bruckner - Molecular Systems Design & …, 2022 - pubs.rsc.org
The influence of confinement in the nanometer scale on diffusion, adsorption, phase
transition and catalytic conversion has recently gained increasing scientific attention. To …

[HTML][HTML] Binary fluids in mesoporous materials: Phase separation studied by NMR relaxation and diffusion

S Stapf, N Siebert, T Spalek, V Hartmann… - Magnetic Resonance …, 2023 - Elsevier
Relaxation and diffusion measurements were carried out on single and binary liquids filling
the pore space of controlled porous glass Vycor with an average pore size of about 4 nm …

[PDF][PDF] Atomistic simulation of fluid structure and diffusion in functionalized mesoporous silica

H Kraus - 2023 - d-nb.info
Despite the importance of supported catalysts in industrial applications a rational design
based on an understanding of molecular-level processes is still a challenging endeavor, in …

Thermodynamic Modeling of Hydrocarbons Confined in Mesopores: Insights on Entropy, Density, and Phase Behavior

MA Elmehlawy - 2022 - search.proquest.com
When fluids are confined in single-digit nanopores (SDNs)(Diameter (D)< 10 nm), they
exhibit anomalous deviation from bulk behavior. Such nanoconfined fluids constitute most of …

[PDF][PDF] On the diffusion of confined hydrocarbon mixtures via molecular dynamics simulation

MB de Mendonça Spera - repositorio.unicamp.br
Fluids within nanoscale pores exhibit a different phase behavior and transport properties
than the ones for unconfined systems, because of the breakdown of the continuum …

[引用][C] Dualkatalytische Synthese von maßgeschneiderten Reverse Pluronics zur Herstellung von geordneten, mesoporösen Kohlenstoff-und Silikamaterialien

C Vogler - 2023