Related papers: Pore-level Quantitative Structure-Activity Relatio…
We investigate the transport and adsorption of solutes within graded porous filters characterised by a spatially varying microstructure. While classical homogenisation theory typically assumes periodic media, we employ the method of…
An accurate description of the optical response of subwavelength metallic particles and nanogap structures is a key problem of plasmonics. Quantum hydrodynamic theory (QHT) has emerged as a powerful method to calculate the optical response…
Biological processes like the sequestration of Superoxide Dismutase 1 (SOD1) into biomolecular condensates such as FUS and stress granules are essential to understanding disease mechanisms, including amyotrophic lateral sclerosis (ALS). Our…
The theoretical investigation of gas adsorption, storage, separation, diffusion and related transport processes in porous materials relies on a detailed knowledge of the potential energy surface of molecules in a stationary environment. In…
High $p_\perp$ theory and data are commonly used to study high $p_\perp$ parton interactions with QGP, while low $p_\perp$ data and corresponding models are employed to infer QGP bulk properties. On the other hand, with a proper description…
A quasi-entropy is constructed for tensors averaged by a density function on $SO(3)$ using the log-determinant of a covariance matrix. It serves as a substitution of the entropy for tensors derived from a constrained minimization that…
Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For…
Water shapes and defines the properties of biological systems. Therefore, understanding the nature of the mutual interaction between water and biological systems is of primary importance for a proper assessment of biological activity and…
A hydrophobic constriction site can act as an efficient barrier to ion and water permeation if its diameter is less than the diameter of an ion's first hydration shell. This hydrophobic gating mechanism is thought to operate in a number of…
Phosphatidylinositol phosphates (PIPs) are membrane phospholipids that play crucial roles in a wide range of cellular functions. However, there is a dearth of experimental data in the literature on PIPs because their investigations are not…
For improved operating conditions of a polymer electrolyte membrane (PEM) fuel cell, a sophisticated water management is crucial. Therefore, it is necessary to understand the transport mechanisms of water throughout the cell constituents…
Reactions at solid-water interfaces play a foundational role in water treatment systems, catalysis, chemical separations, and in predicting chemical fate and transport in the environment. Over the last century, experimental measurements and…
Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. Standard density functional theory (DFT) based methods…
Water injection in the aquifer induces deformations in the soil. These mechanical deformations give rise to a change in porosity and permeability, which results in non-linearity of the mathematical problem. Assuming that the deformations…
In the first part of the work, the equivalence of quantum deterministic and probabilistic processors was investigated. A programmable quantum processor is a device able to transform input data states in a desired way. Deterministic…
Liquid transport through nanopore is central into many applications, from water purification to biosensing or energy harvesting. Ultimately thin nanopores are of major interest in these applications to increase driving potential and reduce…
Removing hazardous particulate and macromolecular contaminants as well as viruses with sizes from a few nm up to the 100-nm-range from water and air is crucial for ensuring sufficient sanitation and hygiene for a growing world population.…
Chemists have been pursuing the general mathematical laws to explain and predict molecular properties for a long time. However, most of the traditional quantitative structure-activity relationship (QSAR) models have limited application…
Hydrogenation of amorphous silicon (a-Si:H) is critical for reducing defect densities, passivating mid-gap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modelling the atomic scale structure…
Computational identification of unknown adsorption and desorption rates is discussed in conjunction with reactive flow considered at pore scale. The reactive transport is governed by incompressible Stokes equations, coupled with…