Related papers: Pore-level Quantitative Structure-Activity Relatio…
Platinum-water interfaces underpin many electrochemical energy conversion processes. However, despite decades of research, the real-space liquid structure of these interfaces remains elusive. Using three-dimensional atomic force microscopy…
Analysis of chemical graphs is a major research topic in computational molecular biology due to its potential applications to drug design. One approach is inverse quantitative structure activity/property relationship (inverse QSAR/QSPR)…
Evaporation-driven fluid flow in porous or nanostructured materials has recently opened a new paradigm for renewable energy generation. Despite recent progress, major fundamental questions remain regarding the interfacial phenomena…
The design of large-scale colloidal quantum dots (QDs) assemblies and the investigation of their interaction with their close environment are of great interest for improving QD-based optoelectronic devices' performances. Understanding the…
A common task is the determination of system parameters from spectroscopy, where one compares the experimental spectrum with calculated spectra, that depend on the desired parameters. Here we discuss an approach based on a machine learning…
We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 C) under normal pressure. Using a spherically curved Ge crystal an energy…
During evaporation in porous media, two types of corner films are distinguished. A continuous corner film is connected to the bulk liquid, while a discontinuous one is not. To disclose their effects on evaporation in porous media, a pore…
Several different transport processes, such as heat transport, momentum transport and charge transport, may take place at the same time in the quark-gluon plasma (QGP). The corresponding transport coefficients are heat conductivity, shear…
Plasma membranes appear as deformable systems wherein molecules are free to move and diffuse giving rise to condensed microdomains (composed of ordered lipids, transmembrane proteins and cholesterol) surrounded by disordered lipid…
We examine theoretically porous membranes in aqueous mixtures. We show that large membrane pores can be reversibly gated from `off' (co-solvent-rich, poor conductor of ions and other solutes) to 'on' (water-rich, good conductor) states by…
Among aquaglyceroporins that transport both water and glycerol across the cell membrane, Escherichia coli glycerol uptake facilitator (GlpF) is the most thoroughly studied. However, one question remains: Does glycerol modulate water…
We have investigated the dynamics of liquid water confined in mesostructured porous silica (MCM-41) and periodic mesoporous organosilicas (PMOs) by incoherent quasielastic neutron scattering experiments. The effect of tuning the…
We present an efficient and robust numerical model for simulation of electrokinetic phenomena in porous networks over a wide range of applications including energy conversion, desalination, and lab-on-a-chip systems. Coupling between fluid…
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction…
Immiscible fluid displacement in porous media is fundamental for many environmental processes, including infiltration of water in soils, groundwater remediation, enhanced recovery of hydrocarbons and carbon geosequestration. Microstructural…
The production process of superconductive integrated circuits is complex and consumes significant amounts of resources and energy. Therefore, it is crucial to evaluate the environmental impact of this emerging technology. An attractive…
The development of supercapacitors is impeded by the unclear relationships between nanoporous electrode structures and electrochemical performance, primarily due to challenges in decoupling the complex interdependencies of various…
Experiments have observed superconductivity in atomically-thin metallic layers deposited on semiconducting substrates. As in any superconductor, it is important to determine the structure of the superconducting pairing function in order to…
Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…
This study explores heat transfer mechanisms in heat pipes with sub-critical nanopores using coarse-grained molecular dynamics (CGMD) simulations, aiming to enhance thermal management in nanoscale applications. With the increasing need for…