Related papers: The Joint Solvation Interaction
We review our recent studies on selective solvation effects in phase separation in polar binary mixtures with a small amount of solutes. Such hydrophilic or hydrophobic particles are preferentially attracted to one of the solvent…
We incorporate hydrodynamic interactions (HI) in a coarse-grained and structure-based model of proteins by employing the Rotne-Prager hydrodynamic tensor. We study several small proteins and demonstrate that HI facilitate folding. We also…
The associative interaction, such as hydrogen bonding, can bring about versatile functionalities to polymer systems, which has been investigated by tremendous researches, but the fundamental understanding on association process is still…
We derive a Nitsche-based formulation for fluid-structure interaction (FSI) problems with contact. The approach is based on the work of Chouly and Hild [SIAM Journal on Numerical Analysis. 2013;51(2):1295--1307] for contact problems in…
Addressing both dynamic and static correlation accurately is a primary goal in electronic structure theory. Non-orthogonal configuration interaction (NOCI) is a versatile tool for treating static correlation, offering chemical insights by…
The conventional surface integral formula $J_{\rm surf}[\Phi]$ and an alternative volume integral formula $J_{\rm var}[\Phi]$ are used to compute the asymptotic exchange splitting of the interaction energy of the hydrogen atom and a proton…
We consider a compressible flow structure interaction (FSI) PDE system which is linearized about some reference rest state. The deformable interface is under the effect of an ambient field generated by the underlying and unbounded material…
The temperature and length scale dependence of solvation properties of spherical hard solvophobic solutes is investigated in the Jagla liquid, a simple liquid that consists of particles interacting via a spherically symmetric potential…
Coarse-grained models that preserve hydrodynamics provide a natural approach to study collective properties of soft-matter systems. Here, we demonstrate that commonly used integration schemes in dissipative particle dynamics give rise to…
This paper characterizes sharp solute-solvent interfaces in hydrophobic environments, and there are three major ingredients. The first is the variational implicit solvent model (VISM) which establishes the free energy functional of…
We explicitly take into account the effect of hydrodynamic expansion profile on the gluonic breakup of $J/\psi$'s produced in an equilibrating parton plasma. Attention is paid to the space-time inhomogeneities as well as Lorentz frames…
A thermodynamic integration (TI) protocol incorporating dummy atoms is introduced to calculate free energy differences for disulfide bond formation in proteins. This method successfully reproduces experimental redox potentials for multiple…
An important open problem in materials science is whether a direct connection exists between single-particle elastic properties and the macroscopic bulk behavior. Here we address this question by focusing on the archetype of soft colloids:…
Solutes added to solutions often dramatically impact molecular processes ranging from the suspension or precipitation of colloids to biomolecular associations and protein folding. Here we revisit the origins of the effective attractive…
The interaction between charged objects in solution is generally expected to recapitulate two central principles of electromagnetics: (i) like-charged objects repel, and (ii) they do so regardless of the sign of their electrical charge.…
We present a thermodynamic theory of plane coherent solid-solid interfaces in multicomponent systems subject to nonhydrostatic mechanical stresses. The interstitial and substitutional chemical components are treated separately using…
Hydrodynamic interactions (HIs) are important in biophysics research because they influence both the collective and the individual behaviour of microorganisms and self-propelled particles. For instance, HIs at the micro-swimmer level…
The study of the modification of interfacial properties between an organic solvent and aqueous electrolyte solutions is presented by using electrostatic Dissipative Particle Dynamics (DPD) simulations. In this article the parametrization…
We present a novel formulation for the immersed coupling of Isogeometric Analysis (IGA) and Peridynamics (PD) for the simulation of fluid-structure interaction (FSI). We focus on air-blast FSI and address the computational challenges of…
Water solid interfacial reactions are critical to understanding corrosion. More specifically, it is notoriously difficult to determine how water and solid interact beyond the initial chemisorption to induce the surface dissolution. Here, we…