相关论文: Multiscale modeling of a rectifying bipolar nanopo…
We present theory for ion and water transport through reverse osmosis membranes based on a Maxwell-Stefan framework combined with hydrodynamic theory for the reduced motion of particles in thin pores. We include all driving forces and…
We present an analytical model of salt- and water-ion transport across an ion-selective interface based on an assumption of local equilibrium of the water-dissociation reaction. The model yields current-voltage characteristics and curves of…
Simulating abundances of stable water isotopologues, i.e. molecules differing in their isotopic composition, within climate models allows for comparisons with proxy data and, thus, for testing hypotheses about past climate and validating…
We present a new semi-empirical model for calculating electron transport in atomic-scale devices. The model is an extension of the Extended H\"uckel method with a self-consistent Hartree potential. This potential models the effect of an…
We present a multiscale simulation approach for hydroxide transport in aqueous solutions of potassium hydroxide, combining ab initio molecular dynamics (AIMD) simulations with force field ensemble averaging and lattice Monte Carlo…
The purpose of this work is to create a model of a nanofluidic transistor which is able to mimic the effects of pH on nanopore conductance. The pH of the electrolyte is an experimentally controllable parameter through which the charge…
Transport of ions in molecular-scale confined spaces is central to all aspects of life and technology: into a crack, it may break steel within days; through a membrane separator, it determines the efficiency of electrochemical energy…
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum…
Accurate control of light polarization represents a core building block in polarization metrology, imaging, and optical and quantum communications. Voltage-controlled liquid crystals offer an efficient way of polarization transformation.…
A new framework is introduced for constructing interpretable and truly reliable reduced models for multiscale problems in situations without scale separation. Hydrodynamic approximation to the kinetic equation is used as an example to…
In feedback flow control, one of the challenges is to develop mathematical models that describe the fluid physics relevant to the task at hand, while neglecting irrelevant details of the flow in order to remain computationally tractable. A…
The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simulations, charge-charge interactions in solution may become…
Distribution of a two component electrolyte mixture between the model adsorbent and a bulk aqueous electrolyte solution was studied using the replica Ornstein-Zernike theory and the grand canonical Monte Carlo method. The electrolyte…
We employ a multiscale approach to model the translocation of biopolymers through nanometer size pores. Our computational scheme combines microscopic Langevin molecular dynamics (MD) with a mesoscopic lattice Boltzmann (LB) method for the…
Ionic wind devices or electrostatic fluid accelerators are becoming of increasing interest as tools for thermal management, in particular for semiconductor devices. In this work, we present a numerical model for predicting the performance…
We study the interaction between two neutral plane-parallel dielectric bodies in the presence of a highly asymmetric ionic fluid, containing multivalent as well as monovalent (salt) ions. Image charge interactions, due to dielectric…
Many complex engineering systems consist of multiple subsystems that are developed by different teams of engineers. To analyse, simulate and control such complex systems, accurate yet computationally efficient models are required. Modular…
A two-scale model is presented to simulate the dynamic ion transport and adsorption processes in porous electrodes used for capacitive deionization (CDI). At the pore scale, the Stokes equation governing water flow in porous CDI electrodes…
ODNP (Overhauser Dynamic Nuclear Polarization) detects an experimental measurable associated directly with translational motion of water at the nanoscale, a quantity that few other methods can detect. This study offers a unique insight into…
We present the state-of-the-art theoretical modeling, molecular simulation, and coarse-graining strategies for the transport of gases and liquids in nanoporous materials (pore size 1-100 nm). Special emphasis is placed on the transport of…