Related papers: Pore-level Quantitative Structure-Activity Relatio…
Solution-processed light-emitting diodes (LEDs) are appealing for their potential in the low-cost fabrication of large-area devices. However, the limited performance of solution-processed blue LEDs, particularly their short operation…
We study the interplay of pore-scale mixing and network-scale advection through heterogeneous porous media, and its role for the evolution and asymptotic behavior of hydrodynamic dispersion. In a Lagrangian framework, we identify three…
We explore different ways to simplify the evaluation of the smooth overlap of atomic positions (SOAP) many-body atomic descriptor [Bart\'{o}k et al., Phys. Rev. B 87, 184115 (2013)]. Our aim is to improve the computational efficiency of…
When water molecules are confined to nanoscale spacings, such as in the nanometer size pores of activated carbon fiber (ACF), their freezing point gets suppressed down to very low temperatures ($\sim$ 150 K), leading to a metastable liquid…
One dimensional analytical porosity-weighted solutions of the dual-porosity model are derived, providing insights on how to relate exchange and storage coefficients to the volumetric density of the high-permeability medium. It is shown that…
A nonlinear kinetic exclusion model is used to study osmosis and pressure driven flows through nearly single file pores such as antibiotic channels, aquaporins, zeolites and nanotubules. Two possible maxima in the steady state flux as a…
Channel proteins, that selectively conduct molecules across cell membranes, often exhibit an asymmetric structure. By means of a stochastic model, we argue that channel asymmetry in the presence of non-equilibrium fluctuations, fueled by…
In the field of nanoconfined fluids, there are striking examples of deformation/transport coupling in which mechanical solicitation of the confining host and dynamics of the confined fluid impact each other. While this intriguing behavior…
We analyze the nature of the structural order established in liquid TIP4P water in the framework provided by the multi-particle correlation expansion of the statistical entropy. Different regimes are mapped onto the phase diagram of the…
"Attractor" solutions for the pre-hydrodynamic, far-from-equilibrium, evolution of the matter produced in relativistic heavy ion collisions have emerged as crucial descriptors of the rapid hydrodynamization of quark-gluon plasma (QGP).…
Biological membranes are essential for the cell life and hydration water provides the driving force for their assembly and stability. Here we study the structural properties of water in a phospholipid membrane. We characterize local…
The thermodynamic (TD) properties of biological membranes play a central role for living systems. It has been suggested, for instance, that nonlinear pulses such as action potentials (APs) can only exist if the membrane state is in vicinity…
Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here we utilize the Deep Potential methodology -- a machine learning approach -- to study this…
Electrical conductivity is one of the most commonly used geophysical method for reservoir and environmental studies. Its main interest lies in its sensitivity to key properties of storage and transport in porous media. Its quantitative use…
Membrane systems represent a computational model that operates in a distributed and parallel manner, inspired by the behavior of biological cells. These systems feature objects that transform within a nested membrane structure. This…
We use a coarse-grained molecular dynamics simulation to investigate the interaction between neutral or charged nanoparticles (NPs) and a vesicle consisting of neutral and negatively charged lipids. We focus on the interaction strengths of…
Generating energy functions for heterogeneous systems suitable for quantitative and predictive atomistic simulations is a challenging undertaking. The present work combines a cluster-based approach with electronic structure calculations at…
We present an extension of our recently introduced molecular density functional theory of water [G. Jeanmairet et al., J. Phys. Chem. Lett. 4, 619, 2013] to the solvation of hydrophobic solutes of various sizes, going from angstroms to…
As a first step towards a microscopic understanding of the effective interaction between colloidal particles suspended in a solvent we study the wetting behavior of one-component fluids at spheres and fibers. We describe these phenomena…
Liquid dropout and retention in gas-condensate reservoirs, specially in the near wellbore region, obstruct gas flowing paths and impact negatively the produced fluid volume and composition. Yet, condensate banking forecasting is commonly…