相关论文: Predicting Ion Sequestration in Charged Polymers w…
Multiscale systems are ubiquitous in science and technology, but are notoriously challenging to simulate as short spatiotemporal scales must be appropriately linked to emergent bulk physics. When expensive high-dimensional dynamical systems…
The effective quasistatic conductivity of composite polymeric electrolytes is studied in terms of a hard-core--penetrable-layer model. Used to incorporate the interface phenomena (such as amorphization of the polymer matrix around filler…
We establish Extended Thermodynamics (ET) of rarefied polyatomic gases with six independent fields, i.e., the mass density, the velocity, the temperature and the dynamic pressure, without adopting the near-equilibrium approximation. The…
We present a new approach to Eulerian computational fluid dynamics that is designed to work at high Mach numbers encountered in astrophysical hydrodynamic simulations. The Eulerian fluid conservation equations are solved in an adaptive…
Transport, separation, and merging of trapped ion crystals are essential operations for most large-scale quantum computing architectures. In this work, we develop a theoretical framework that describes the dynamics of ions in time-varying…
We investigate the cooperative effects of a single finite chain of monomers near an attractive substrate by first constructing a conformational pseudo-phase diagram based on the thermal fluctuations of energetic and structural quantities.…
Aging and stability of gaseous ionization detectors are intricately related to charging up, accumulation of space charge and formation of discharges. All these phenomena, in their turn, depend on the dynamics of charged particles within the…
We study the pickup ion dynamics and mechanism of multiple reflection and acceleration at the structured quasi-perpendicular supercritical shock. The motion of the pickup ions in the shock is studied analytically and numerically using the…
Recent experiments have reported lower critical solution temperature (LCST) phase behavior of aqueous solutions of proteins induced by multivalent ions, where the solution phase separates upon heating. This phenomenon is linked to complex…
We compare the performance of energy-based and entropy-conserving schemes for modeling nonthermal energy components, such as unresolved turbulence and cosmic rays, using idealized fluid dynamics tests and isolated galaxy simulations. While…
Thermally-driven atmospheric escape evolves from an organized outflow (hydrodynamic escape) to escape on a molecule by molecules basis (Jeans escape) with increasing Jeans parameter, the ratio of the gravitational to thermal energy of…
We provide a comprehensive theoretical framework for describing the dynamics of a single trapped ion interacting with a neutral buffer gas, thus extending our previous studies on buffer-gas cooling of ions beyond the critical mass ratio [B.…
The lithium transport mechanism in ternary polymer electrolytes, consisting of PEO/LiTFSI and various fractions of the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethane)sulfonimide, are investigated by means of MD…
We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…
We calculate the thermophoretic drift of a charged single colloidal particle with hydrodynamically slipping surface immersed in an electrolyte solution in response to a small temperature gradient. Here, we rely on a linearized hydrodynamic…
This letter highlights the entropy exchange phenomenon in a coupled binary inter-correlating system following Haldane's non-linear statistical correlation. A unique coupling between a classical and a quantum-like system at the marginal…
In this study, we present a finite element solver for a thermodynamically consistent electrolyte model that accurately captures multicomponent ionic transport by incorporating key physical phenomena such as steric effects, solvation, and…
Relevant information about the nature of the dynamics of ions in electrolytes can be obtained by studying the nonlinear dependence on an applied electric field. Here we use molecular dynamics (MD) simulations to study the field effects for…
Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is…
An analytical model has been developed to map out the low-pressure (left-hand) branch of the Paschen curve at very high voltage when electrons are in the runaway regime and charge exchange/ionization avalanche by ions and fast neutral atoms…