相关论文: Controlling ionic current through a nanopore by tu…
Although strong modulation of interfacial electron concentrations by the relative acidity of surface additives has been suggested, direct observation of corresponding changes in surface conductivity, crucial for understanding the role of…
The behavior of quantum fluids (4He and H2) within nanopores is explored in various regimes, using several different methods. A focus is the evolution of each fluid's behavior as pore radius R is increased. Results are derived with the path…
Ion distribution in aqueous electrolytes near the interface plays critical roles in electrochemical, biological and colloidal systems and is expected to be particularly significant inside nanoconfined regions. Electroneutrality of the total…
We present a study of the local structure of high pressure hydrogen around the liquid-liquid transition line based on results from the Coupled Electron-Ion Monte Carlo method. We report results for the Equation of State, for the radial…
Electrostatic interactions play a fundamental role in the structure and function of proteins. Due to ionizable amino acid residues present on the solvent-exposed surfaces of proteins, the protein charge is not constant but varies with the…
Heterogeneous nucleation on catalytic surfaces plunged into a fluid is described through a stochastic model. To generate this non-equilibrium process we assume that the turn on of a electrostatic potential triggers a complex dynamics that…
Quantum Monte Carlo simulations are used to investigate the two-dimensional superfluid properties of the hard-core boson model, which show a strong dependence on particle density and disorder. We obtain further evidence that a half-filled…
We present a minimal model to study liquid phase separation in a fixed pH ensemble. The model describes a mixture composed of macromolecules that exist in three different charge states and have a tendency to phase separate. We introduce the…
Ion concentration polarization (CP, current-induced concentration gradient adjacent to a charge-selective interface) has been well studied for single-phase mixed conductors (e.g., liquid electrolyte), but multiphase CP has been rarely…
Scaling of the behavior of a nanodevice means that the device function (selectivity) is a unique smooth and monotonic function of a scaling parameter that is an appropriate combination of the system's parameters. For the uniformly charged…
We study coherent control in the vicinity of metallic nanostructures. Unlike in the case of control in gas or liquid phase, the collective response of electrons in a metallic nanostructure can significantly enhance different frequency…
We have used non-equilibrium molecular dynamics to simulate the flow of water molecules around a charged nanoparticle described at the atomic scale. These non-equilibrium simulations allowed us to compute the friction coefficient of the…
Lithium-ion batteries rely on particulate porous electrodes to realize high performance, especially the fast-charging capability. To minimize the particle-wise reaction heterogeneities that may lead to local hot spots, deeper understandings…
A discrete multistate kinetic model for water-wire proton transport is constructed and analyzed using Monte-Carlo simulations. The model allows for each water molecule to be in one of three states: oxygen lone pairs pointing leftward,…
Nanoporous supercapacitors are an important player in the field of energy storage that fill the gap between dielectric capacitors and batteries. The key challenge in the development of supercapacitors is the perceived trade-off between…
Modulating ion transport through nanoporous membranes is critical to many important chemical and biological separation processes. The corresponding transport timescales, however, are often too long to capture accurately using conventional…
We have used the Monte Carlo (MC) simulation method with Metropolis algorithm to study the finite temperature phase transition properties of a binary alloy spherical nanoparticle with radius $r$ of the type $A_{p}B_{1-p}$. The system…
A hybrid system composed of an isotropic nanoparticle and a semiconductor heterostructure with a quantum well has been considered. The nanoparticle is supposed to be polarizable in an external electric field. A theoretical model of the…
We employ a field-theoretical variational approach to study the behavior of ionic solutions in the grand canonical ensemble. To describe properly the hardcore interactions between ions, we use a cutoff in Fourier space for the electrostatic…
We present a physics-based circuit-compatible model for pH-sensitive field-effect transistors based on two-dimensional (2D) materials. The electrostatics along the electrolyte-gated 2D-semiconductor stack is treated by solving the Poisson…