相关论文: Optimizing end-labeled free-solution electrophores…
Single-enzyme catalysis offers a promising approach for unravelling the dynamic behaviour of individual enzymes as they undergo a reaction, revealing the complex heterogeneity that is lost in the averaged ensembles. Here we demonstrate…
We address the long standing problem of the dependence of the electrostatic persistence length $l_e$ of a flexible polyelectrolyte (PE) on the screening length $r_s$ of the solution within the linear Debye-Huckel theory. The standard Odijk,…
We characterize the dynamics of an electrolyte embedded in a varying-section channel under the action of a constant external electrostatic field. By means of molecular dynamics simulations we determine the stationary density, charge and…
The conformation of polyelectrolytes in the solution state has long been of interest in polymer science. Herein we utilize all atom molecular dynamics simulations (MD) and small-angle x-ray scattering experiments (SAXS) to elucidate the…
The Electron Localization Function (ELF) by Becke and Edgecombe [J. Chem. Phys. {\bf 92}, 5397 (1990)] is routinely adopted as a descriptor of atomic shells and covalent bonds. Since the ELF and its related quantities find useful…
We compute the compressibility of the conduction electrons in both bulk orthorhombic FeSe and monolayer FeSe on SrTiO$_3$ substrate, including dynamical electronic correlations within slave-spin mean-field + density-functional theory.…
Innovations in batteries take years to formulate and commercialize, requiring extensive experimentation during the design and optimization phases. We approached the design and selection of a battery electrolyte through a black-box…
The requirement for low operational voltage in electrowetting devices, met using thin dielectrics, is usually connected with serious material failure issues. Dielectric breakdown (visible as electrolysis) is frequently evident slightly…
We develop a new spatial semidiscrete multiscale method based upon the edge multiscale methods to solve semilinear parabolic problems with heterogeneous coefficients and smooth initial data. This method allows for a cheap spatial…
Capillary electrophoresis has long been been recognized as a powerful analytic tool. Here it is demonstrated that the same capillary electrophoretic experiments also reveal dynamic properties of the polymer solutions being used as the…
Micro emulsions (MEs) offer an exceptionally broad spectrum of applications covering sensing, electrosynthesis, supercapacitors and redox-flow batteries. Herein, we develop the theory for a sophisticated electrochemical characterizion of…
The recent results of applying the parallel numerical code SELFAS-3 to modelling of electrodynamic aggregation of magnetized nanodust are presented. The modelling describes evolution of a many-body system of basic blocks which are taken as…
Higher loading of active electrode materials is desired in batteries, especially those based on conversion reactions, for enhanced energy density and cost efficiency. However, increasing active material loading in electrodes can cause…
We present results of a detailed theoretical study of the electronic, magnetic, and structural properties of the chalcogenide parent system FeSe using a fully charge self-consistent implementation of the density functional theory plus…
The stochastic dynamics of tracers arising from hydrodynamic fluctuations in a driven electrolyte is studied using a self-consistent field-theory framework in all dimensions. A plethora of scaling behaviour that includes two distinct…
We consider the hydrodynamic flow of an electron fluid in a channel formed in a two-dimensional electron gas (2DEG) with no-slip boundary conditions. To generate vorticity in the fluid the flow is influenced by an array of micromagnets on…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
Molecular dynamics simulation and recent theory are used to examine density correlations in semidilute solutions of highly charged, intrinsically flexible and hydrophilic polyelectrolytes in low salt. Quantitative comparison with no…
The optimization of the electrode manufacturing process is important for upscaling the application of Lithium Ion Batteries (LIBs) to cater for growing energy demand. In particular, LIB manufacturing is very important to be optimized…
Lattice models are crucial for studying thermodynamic properties in many physical, biological and chemical systems. We investigate Lattice Restricted Primitive Model (LRPM) of electrolytes with different discretization parameters in order…