Related papers: The Joint Solvation Interaction
Solvation of ions is ubiquitous on our planet. Solvated ions have a profound effect on the behavior of ionic solutions, which is crucial in nature and technology. Experimentally, ions have been classified into "structure makers" or…
We address the problem of predicting the solvation free energy and equilibrium solvent density profile in fews minutes from the molecular density functional theory beyond the usual hypernetted-chain approximation. We introduce a bridge…
In our recent works, based on the structural studies on water and interfacial water (topmost water layer at the solute/water interface), hydration free energy is derived and utilized to investigate the physical origin of hydrophobic…
Current experimental and theoretical studies on the effect of intermolecular interactions on molecular conduction appear to be in conflict with each other. In particular, some experimental results, e.g., the observation of 2-dimensional…
The influence of a fluid-fluid interface on self-phoresis of chemically active, axially symmetric, spherical colloids is analyzed. Distinct from the studies of self-phoresis for colloids trapped at fluid interfaces or in the vicinity of…
The interactions of ionic liquids (ILs) with organic solutes are of interest to many applications involving the use of ILs as task-specific solvents, such as in sensing devices or catalysis. However, currently little is known about these…
We have tested the original interaction-strength-interpolation (ISI) exchange-correlation functional for main group chemistry. The ISI functional is based on an interpolation between the weak and strong coupling limits and includes…
A theoretical approach is developed to quantify hydrophobic hydration and interactions on a molecular scale, with the goal of gaining insight into the molecular origins of hydrophobic effects. The model is based on the fundamental relation…
We fit the Fourier transforms of solvent accessibility and hydrophobicity profiles of a representative set of proteins to a joint multi-variable Gaussian. This allows us to separate the intrinsic tendencies of sequence and structure…
The coupling interactions between deformable structures and unsteady fluid flows occur across a wide range of spatial and temporal scales in many engineering applications. These fluid-structure interactions (FSI) pose significant challenges…
Canonical jet in supersonic crossflow studies have been widely used to study fundamental physics relevant to a variety of applications. While most JISC works have considered gaseous injection, liquid injection is also of practical interest…
Motility-Induced Phase Separation (MIPS) is a distinctive phenomenon in active matter that arises from its inherent non-equilibrium nature. Despite recent progress in understanding MIPS in dry active systems, it has been debated whether…
Nonequilibrium interfacial thermodynamics is formulated in the presence of surface reactions for the study of diffusiophoresis in isothermal systems. As a consequence of microreversibility and Onsager-Casimir reciprocal relations,…
The adsorption at the interface between an aqueous solution of several surface-active agents and another fluid (air or oil) phase is addressed theoretically. We derive the kinetic equations from a variation of the interfacial free energy,…
We propose a computational framework for vascular fluid-structure interaction (FSI), focusing on biomechanical modeling, geometric modeling, and solver technology. The biomechanical model is constructed based on the unified continuum…
We investigate the solvent mediated interactions between nanoparticles adsorbed at a liquid-vapor interface in comparison to the solvent mediated interactions in the bulk liquid and vapor phases of a Lennard-Jones solvent. Molecular…
We develop a numerical method for simulating coupled interactions of complex floating structures with large-scale ocean waves and atmospheric turbulence. We employ an efficient large-scale model to develop offshore wind and wave…
Hydration of hydrophobic solutes in water is the cause of different phenomena, including the hydrophobic heat-capacity anomaly, which are not yet fully understood. Because of its topicality, there has recently been growing interest in the…
As is well known in electrolyte theory, electrostatic fields are attenuated by the presence of mobile charges in the solution. This seems to limit the possibility of an electrostatic repulsion model of biological interactions such as cell…
Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent…