Related papers: Seebeck coefficient of ionic conductors from Bayes…
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 present a method to derive implicit solvent models of electrolyte solutions from all-atom descriptions; providing analytical expressions of the thermodynamic and structural properties of the ions consistent with the underlying explicit…
The nonlinear Seebeck effect, nonlinear conversion of a temperature gradient into an electric current, was observed at room temperature. Based on a second-harmonic lock-in method combined with an a.c. temperature gradient, $\nabla T$, we…
We derive microscopic expressions for the bulk viscosity, shear viscosity and thermal conductivity of a quantum degenerate Bose gas above $T_C$, the critical temperature for Bose-Einstein condensation. The gas interacts via a contact…
We study the potential for precision electroweak (EW) measurements and beyond-the-Standard Model (BSM) searches using cross-section asymmetries in neutral-current (NC) deep inelastic scattering at the electron-ion collider (EIC). Our…
The atomic variations of electronic wavefunctions at the surface and electron scattering near a defect have been detected unprecedentedly by tracing thermoelectric voltages given a temperature bias [Cho et al., Nature Mater. 12, 913…
We review various numerical approaches to compute transport coefficients in molecular dynamics. These approaches can be broadly classified into three groups: (i) nonequilibrium methods based on applying an external driving field to the…
While thermoelectric transport theory is well established and widely applied, there remains some degree of confusion on the proper thermodynamic definition of the Seebeck coefficient (or thermoelectric power) which is a measure of the…
Motivated by the results of recent thermoelectric effect studies, we show the effects of Coulomb interactions on the Seebeck coefficient based on an extended Hubbard model that describes the electronic states of a slightly doped organic…
A detailed study of various distinguished limits of the Green-Kubo formula for the self-diffusion coefficient is presented in this paper. First, an alternative representation of the Green-Kubo formula in terms of the solution of a Poisson…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
A setup is designed for measuring the Seebeck coefficient (S) of materials in form of thin film, bar and wire. The main feature of this setup is control in heating and cooling cycles. In this setup heat pulse is used to generate the…
We use approximate Bayesian computation (ABC) combined with an "improved" Markov chain Monte Carlo (IMCMC) method to estimate posterior distributions of model parameters in subgrid-scale (SGS) closures for large eddy simulations (LES) of…
The Poisson-Boltzmann (PB) theory is widely used to depict ionic systems. As a mean-field theory, the PB theory neglects the correlation effect in the ionic atmosphere and leads to deviations from experimental results as the concentration…
We have fabricated bilayer-graphene double layers separated by a thin ($\sim$20 nm) boron nitride layer and performed Coulomb drag and counterflow thermoelectric transport measurements. The measured Coulomb drag resistivity is nearly three…
We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio molecular dynamics (AIMD), based on density-functional theory…
We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions. Unlike the conventional approach, which tends to overestimate viscosity by several…
Calibrating mathematical models of biological processes is essential for achieving predictive accuracy and gaining mechanistic insight. However, this task remains challenging due to limited and noisy data, significant biological…
This study proposes a novel approach to quantifying uncertainties of constitutive relations inferred from noisy experimental data using inverse modelling. We focus on electrochemical systems in which charged species (e.g., Lithium ions) are…
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…