The influence of dispersive long-range interactions on liquid bulk phase transport and excess properties six binary Lennard–Jones (LJ) mixtures was studied by molecular dynamics simulation equation state modelling. For the properties, self-diffusion coefficients, mutual diffusion shear viscosity, thermal conductivity were considered. energy, volume, Gibbs entropy studied. Moreover, thermodynamic factor two components had same size parameter in all cases, but different dispersion energies...

We report a multiscale modeling study for charged cylindrical nanopores using three levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models implicit water containing (2) hard-sphere ions the Local Equilibrium Monte Carlo simulation method (computing ionic correlations accurately), (3) point Poisson-Nernst-Planck (PNP) theory (mean-field approximation). show are able to reproduce device functions (rectification selectivity) wide...

We present a scaling behavior of rectifying bipolar nanopore as function the parameter ξ = RP/(λzif), where RP is radius pore, λ characteristic screening length electrolyte filling and zif=z+|z−| factor that makes work for electrolytes containing multivalent ions (z+ z– are cation anion valences). By we mean rectification pore (defined ratio currents in forward reversed biased states) depends on radius, concentration, c, ion valences via implicitly. This feature based fact voltage-sensitive...

The conductance properties of bipolar nanopores change non-monotonically with surface charge in the presence multivalent ions due to inversion.

Surface modifications fundamentally influence the morphology of kaolinite nanostructures as a function crystallinity and presence contaminants. Besides morphology, catalytic properties 1:1-type exfoliated aluminosilicates are also influenced by defect sites that can be generated in controlled manner mechanochemical activation. In this work, we investigated halloysite nanoparticles with quasi-homogeneous, scroll-type secondary structure toward developing structural/functional relationships...

The purpose of this work is to create a model nanofluidic transistor which able mimic the effects pH on nanopore conductance. electrolyte an experimentally controllable parameter through charge pattern can be tuned: affects ratio protonated/deprotonated forms functional groups anchored surface (for example, amino and carboxyl groups). Thus, behavior bipolar changes as it becomes ion selective in acidic/basic environments. We relate perform particle simulations (Local Equilibrium Monte Carlo)...

The scaling behaviour for the rectification of bipolar nanopores is studied using Nernst-Planck equation coupled to Local Equilibrium Monte Carlo method. nanopore's wall carries σ and −σ surface charge densities in its two half regions axially. Scaling means that device function (rectification) depends on system parameters (pore length, H, pore radius, R, concentration, c, voltage, U, density, σ) via a single parameter smooth analytical parameters. Here, we suggest modified Dukhin number,...

Scaling of the behavior a nanodevice means that device function (selectivity, in this work) is unique scaling parameter an appropriate combination parameters. Although nanopores facilitate transport ions through membrane finite length if pore long compared to radius, we deal with important limiting case, infinitely nanopore (nanotube). In parameters are electrolyte concentration, surface charge density on nanopore's wall, and ionic valences. While our previous study (Sarkadi et al., J. Chem....

Abstract We describe a hybrid simulation technique that uses the Nernst-Planck (NP) transport equation to compute steady-state ionic flux in non-equilibrium system and Local Equilibrium Monte Carlo (LEMC) establish statistical mechanical relation between two crucial functions present NP equation: concentration electrochemical potential profiles (Boda, D., Gillespie, J. Chem. Theor. Comput. , 2012 8 (3), 824–829). The LEMC method is an adaptation of Grand Canonical situation. apply resulting...

We report Brownian dynamics simulation results for the relative permittivity of electrorheological (ER) fluids in an applied electric field. The ER fluid can be calculated from Clausius-Mosotti (CM) equation small field limit. When a strong is applied, however, spheres are organized into chains and assemblies which case polarized not only by external but each other. This manifests itself enhanced dielectric response, e.g., increase permittivity. correction to time dependence this simulated...

We report a systematic study of the dynamics chain formation in electrorheological fluids using Brownian simulations. The parameters system such as applied electric field, polarizability, dipole moment, friction coefficient, and number density are expressed reduced units changed wide range order to map system’s behavior function them. define time constants obtained from bi-exponential fits dependence various physical quantities dipolar energy, diffusion constant, average length. smaller...

Scaling of the behavior a nanodevice means that device function (selectivity) is unique smooth and monotonic scaling parameter an appropriate combination system's parameters. For uniformly charged cylindrical nanopore studied here these parameters are electrolyte concentration, $c$, voltage, $U$, radius length nanopore, $R$ $H$, surface charge density on nanopore's surface, $\sigma$. Due to non-linear dependence selectivites parameters, can only be applied in certain limits. We show Dukhin...

Brownian dynamics (BD) simulations based on a novel Langevin integrator algorithm are used to simulate the of chain formation in electrorheological (ER) fluids that non-conducting solid particles suspended liquid has dielectric constant different from ER particles. An external electric field induces polarization charge distributions spheres' surfaces can be modeled as point dipoles centers spheres. The interaction these aligned leads chains and other aggregates fluid. In this work, we...

The influence of molecular interactions on the adsorption and wetting binary mixtures was studied by dynamics simulations sessile droplets planar walls. results provide insights into competing effects between fluid–fluid solid–fluid mixtures. All were modeled Lennard-Jones truncated–shifted (LJTS) potential. different dispersive in fluid mixture as well those components wall gas liquid adsorption, three-phase contact, contact angle determined. For present work, phase behavior vapor–liquid...

We present a scaling behavior of rectifying bipolar nanopore as function the parameter $\xi=R_{\mathrm{P}}/(\lambda z_{\mathrm{if}})$, where $R_{\mathrm{P}}$ is radius pore, $\lambda$ characteristic screening length electrolyte filling and $z_{\mathrm{if}}=\sqrt{z_{+}|z_{-}|}$ factor that makes work for electrolytes containing multivalent ions ($z_{+}$ $z_{-}$ are cation anion valences). By we mean rectification pore (defined ratio currents in forward reversed biased states) depends on...

We show that a modified version of the Dukhin number is an appropriate scaling parameter for ionic selectivity uniformly charged nanopores. The unambiguous function variables $\sigma$ (surface charge), $R$ (pore radius), and $c$ (salt concentration), defined as $\mathrm{mDu}=|\sigma|/e(R/\lambda)$, where $\lambda$ screening length electrolyte carrying dependence ($\lambda\sim c^{-1/2}$). Scaling means device (selectivity) smooth (in this case) monotonic mDu. original...

Scaling of the behavior a nanodevice means that device function (selectivity, in this work) is unique scaling parameter an appropriate combination parameters. Although nanopores facilitate transport ions through membrane finite length if pore long compared to radius, we deal with important limiting case, infinitely nanopore (nanotube). While our previous study (Sarkadi et al., J. Chem. Phys. 154 (2021) 154704.) showed Dukhin number nanotube limit for 1:1 electrolytes, work obtain from first...