Related papers: Pore-level Quantitative Structure-Activity Relatio…
Discrete potentials can describe properly the liquid vapor boundary that is necessary to model the adsorption of gas molecules in mesoporous systems with computer simulations. Although there are some works in this subject, the simulations…
Structure and function in nanoscale atomistic assemblies are tightly coupled, and every atom with its specific position and even every electron will have a decisive effect on the electronic structure, and hence, on the molecular properties.…
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…
Quantitative structure-property relationships are crucial for the understanding and prediction of the physical properties of complex materials. For fluid flow in porous materials, characterizing the geometry of the pore microstructure…
Quantum Gaussian channels are fundamental models for communication and information processing in continuous-variable quantum systems. This work addresses both foundational aspects and physical implementation pathways for these channels.…
Water plays a fundamental role in the structure and function of proteins and other biomolecules. The thermodynamic profile of water molecules surrounding a protein are critical for ligand binding and recognition. Therefore, identifying the…
Multiphase flow through a porous medium involves complex interactions between gravity, wettability and capillarity during drainage process. In contrast to these factors, the effect of pore distribution on liquid retention is less…
We present a theoretical model for the evolution of mixture concentrations in a micro-pervaporation device, similar to those recently presented experimentally. The described device makes use of the pervaporation of water through a thin PDMS…
Membrane proteins constitute a large portion of the human proteome and perform a variety of important functions as membrane receptors, transport proteins, enzymes, signaling proteins, and more. The computational studies of membrane proteins…
In the Beam Energy Scan phase II (BES-II) experiments at RHIC STAR, the quark-gluon plasma (QGP) produced with changing collision energies may probe different regions of the QCD phase diagram. Correspondingly, studying the transport…
The dynamics of shower development for a jet traveling through the QGP involves a variety of scales, one of them being the heavy quark mass. Even though the mass of the heavy quarks plays a subdominant role during the high virtuality…
This study investigates the coupled deformation and flow behavior of thin, hyper-elastic, porous membranes subjected to pressure loading. Using bulge test experiments, optical deformation measurements, and flow rate characterization, we…
Fluid-structure interactions between active and passive components are important for many biological systems to function. A particular example is chromatin in the cell nucleus, where ATP-powered processes drive coherent motions of the…
We analyze the performance of membrane filters represented by pore networks using two criteria: 1) total volumetric throughput of filtrate over the filter lifetime and 2) accumulated foulant concentration in the filtrate. We first formulate…
The prediction of pressure and flow distributions inside porous membranes is important if the geometry deviates from single-bore tubular geometries. This task remains challenging, especially when considering local porosity variations caused…
Communities of swimming microorganisms often thrive near liquid-air interfaces. We study how such `active carpets' shape their aquatic environment by driving biogenic transport in the water column beneath them. The hydrodynamic stirring…
Salt precipitation during CO2 injection into saline aquifers obstructs flow-controlling pore throats and reduces permeability, yet reactive transport models assume salt forms dispersed, non-porous crystals with minimal flow impact. We…
Root systems can influence the dynamics of evapotranspiration of water out of a porous medium. The coupling of evapotranspiration remains a key aspect affecting overall root behavior. Predicting the evapotranspiration curve in the presence…
Lipid nanoparticles (LNPs) are highly effective carriers for gene therapies, including mRNA and siRNA delivery, due to their ability to transport nucleic acids across biological membranes, low cytotoxicity, improved pharmacokinetics, and…
Hydration status is a key physiological indicator associated with cellular homeostasis, renal function, and overall health. Recent advances in smart sensing environments enable passive monitoring of urinary biomarkers that can provide…