相关论文: Self-Interaction Correction in Water-Ion Clusters
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…
We study the mechanism of orbital/spin fluctuations due to multiorbital Coulomb interaction in iron-based superconductors, going beyond the random-phase-approximation. For this purpose, we develop a self-consistent vertex correction (SC-VC)…
The hyperfine structure (HFS) of a bound electron is modified by the self-interaction of the electron with its own radiation field. This effect is known as the self-energy correction. In this work, we discuss the evaluation of higher-order…
It is known that in the two-dimensional disordered superconductors electron-electron interactions in the Cooper channel lead to the negative logarithmic in temperature correction to the tunneling conductance above the critical temperature.…
Wireless sensor networks (WSNs) face critical challenges in energy management and network lifetime optimization due to limited battery resources and communication overhead. This study introduces a novel hybrid clustering protocol that…
Based on the trajectories of the separation between water molecule pairs from MD simulations, we investigate the bond breakage dynamics in bulk water. From the spectrum of mean first-passage times, the Fokker-Planck equation allows us to…
Experimental studies on ion-water clusters have provided insights into the microscopic aspects of hydration phenomena. One common view is that extending those experimental studies to larger cluster sizes would give the single ion absolute…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…
While important for many industrial applications, chemical reactions responsible for charging of solids in water are often poorly understood. We theoretically investigate the charging kinetics of solid-liquid interfaces, and find that the…
A mesoscopic theory for water-in-salt electrolytes combining density functional and field-theoretic methods is developed in order to explain the unexpectedly large period of the oscillatory decay of the disjoining pressure observed in…
The immersed boundary (IB) method is a non-body conforming approach to fluid-structure interaction (FSI) that uses an Eulerian description of the momentum, viscosity, and incompressibility of a coupled fluid-structure system and a…
We present results on the self-energy correction to the energy levels of hydrogen and hydrogenlike ions. The self energy represents the largest QED correction to the relativistic (Dirac-Coulomb) energy of a bound electron. We focus on the…
We introduce an exactly solvable statistical-mechanical model of the hydration of non-polar compounds, based on grouping water molecules in clusters where hydrogen bonds and isotropic interactions occur; interactions between clusters are…
The microscopic description of the local structure of water remains an open challenge. Here, we adopt an agnostic approach to understanding water's hydrogen bond network using data harvested from molecular dynamics simulations of an…
The normal modes and relaxation rates of weak colloidal gels are investigated in computations employing different models of the hydrodynamic interactions between colloids. The eigenspectrum is computed for freely draining,…
We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes, Tubman, Umrigar, J. Chem. Theory Comput. 12, 3674 (2016)], by introducing a semistochastic algorithm for performing multireference Epstein-Nesbet…
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 a hydrophilic surface with water can significantly influence the characteristics of the liquid water interface. In this manuscript, we explore this influence by studying the molecular structure of liquid water at a…
Many-body hydrodynamic interactions (HIs) play an important role in the dynamics of fluid suspensions. While many-body HIs have been studied extensively using particle simulations, there is a dearth of experimental frameworks with which to…
Inhomogeneity of ion correlation widely exists in many physicochemical, soft matter, and biological systems. Here, we apply the modified Gaussian renormalized fluctuation theory to study the classic example of the vapor-liquid interface of…