Related papers: Saturated Sodium Chloride Solution under an Extern…
We use molecular dynamics simulations in a constant potential ensemble to study the effects of solution composition on the electrochemical response of a double layer capacitor. We find that the capacitance first increases with ion…
Water is routinely exposed to external electric fields (EFs). Whether, e.g., at physiological conditions, in contact with biological systems, or at the interface of polar surfaces in countless technological and industrial settings, water…
The stability of a Shastry-Sutherland ShSu phase as a function of electron concentration is investigated through the field dependence of thermal and magnetic properties of the solid solution Ce_{2-x}Pd_{2+y}In_{1-z} in the antiferromagnetic…
This paper presents a broad theoretical and simulation study of the high temperature behavior of crystalline alkali halide surfaces typified by NaCl(100), of the liquid NaCl surface near freezing, and of the very unusual partial wetting of…
The melting-like transition in disordered sodium clusters Na_N, with N=92 and 142 is studied by using a first-principles constant-energy molecular dynamics simulation method. Na_142, whose atoms are distributed in two (surface and inner)…
We report the results of Molecular Dynamics (MD) simulations and formal modeling of the free energy surfaces and reaction rates of primary charge separation in the reaction center of \textit{Rhodobacter sphaeroides}. Two simulation…
Through molecular dynamics simulations considering thermal vibration of surface atoms, ionic behaviors in concentrated NaCl solutions confined between discretely charged silicon surfaces have been investigated. The electric double layer…
We combine molecular dynamics simulations with experiments to estimate solubilities of organic salts in complex growth environments. We predict the solubility by simulations of the growth and dissolution of ions at the crystal surface kink…
A novel Stochastic Event-Driven Molecular Dynamics (SEDMD) algorithm is developed for the simulation of polymer chains suspended in a solvent. The polymers are represented as chains of hard spheres tethered by square wells and interact with…
An electrohydrodynamic (EHD) flow in a point-to-ring corona configuration is investigated experimentally, analytically and via a multiphysics numerical model. The interaction between the accelerated ions and the neutral gas molecules is…
The solvation structures and ion dynamics of CaCl$_2$ aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning potentials. We found multiple solvation…
In this article, we study the transport properties of superconcentrated electrolytes using Molecular Dynamics simulations, which have been shown experimentally to retard elemental dissolution in vanadium containing cathode materials. Five…
Motivated by old experiments on colloidal suspensions, we report molecular dynamics simulations of assemblies of hard spheres, addressing crystallization and glass formation. The simulations cover wide ranges of polydispersity s (standard…
This study examined the effects of surfactants on the motion and positioning of microparticles in an inhomogeneous electric field. The microparticles were suspended in oil with a surfactant and the electric field was generated using…
We characterise the structural properties of the quasi-liquid layer (QLL) at two low-index ice surfaces in the presence of sodium chloride (Na$^+/$Cl$^-$) ions by molecular dynamics simulations. We find that the presence of a high surface…
Electrostatic interactions fundamentally govern the structure and transport of electrolytes. In concentrated electrolytes, however, electrostatic and steric correlations, together with ion-solvent coupling, give rise to complex behavior,…
The present study looks into the pinch-off dynamics of a compound droplet, which is suspended in another fluid in a parallel plate microchannel. The droplet is subjected to a transverse electric field in the presence of an imposed pressure…
Thermal behaviors of hydroxypropyl cellulose dilute aqueous solutions with impurities of Group~I alkali metal ions (Li, Na, K, Rb and Cs chlorides) has been studied by means of static and dynamic light scattering measurements. From the…
We present nonlinear dynamic equations for nematic and smectic $A$ liquid crystals in the presence of an alternating electric field and explain their derivation in detail. The local electric field acting in any liquid-crystalline system is…
Understanding the behavior of charged complex fluids is crucial for a plethora of important industrial, technological, and medical applications. Using coarse-grained molecular dynamics simulations, here we investigate the properties of a…