相关论文: Viscosity as a Smoking Gun for Complex Formation i…
A new method allowing calculation of the stability of chelate complexes with Mg2+ ion in water have been developed. The method is based on two-stage scheme for the complex formation. The first stage is the ligand transfer from an arbitrary…
Dynamic processes in dispersions of charged spherical particles are of importance both in fundamental science, and in technical and bio-medical applications. There exists a large variety of charged-particles systems, ranging from…
This contribution is concerned with the effective viscosity problem, that is, the homogenization of the steady Stokes system with a random array of rigid particles, for which the main difficulty is the treatment of close particles. Standard…
The behavior of saturated aqueous sodium chloride solutions under a constant external electric field (E) was studied by molecular dynamics (MD) simulation. Our dynamic MD simulations have indicated that the irreversible nucleation process…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and principal thermodynamic properties of a model solution consisting of NaCl salt dissolved in methanol solvent. Four united atom force fields…
Aqueous solutions of amino acid ionic liquids (AAILs) are of high importance for applications in protein synthesis and solubilization, enzymatic reactions, templates for synthetic study, etc. This work employs molecular dynamics simulations…
A Grand-canonical Monte-Carlo simulation method extended to simulate a mixture of salts is presented. Due to charge neutrality requirement of electrolyte solutions, ions must be added to or removed from the system in groups. This leads to…
We study dynamics of clustering in systems containing active particles that are immersed in an explicit solvent. For this purpose we have adopted a hybrid simulation method, consisting of molecular dynamics and multi-particle collision…
In the recent years we have seen a lot of activity around systems and experiments, like DIS at HERA or the heavy-ion experiments at RHIC, involving a large number of partons due to the high enery and/or the high number of participants of…
Suspension of particles in a fluid solvent are ubiquitous in nature, for example, water mixed with sugar or bacteria self-propelling through mucus. Particles create local flow perturbations that can modify drastically the effective…
Aqueous solutions of rare gases are studied by computer simulation employing a polarizable potential for both water and solutes. The use of a polarizable potential allows to study the systems from ambient to supercritical conditions for…
Complex organic molecules (COMs) have been identified in different environments in star- forming regions. Laboratory studies show that COMs form in the solid state, on icy grains, typically following a non-energetic (atom-addition) or…
We study causal viscous hydrodynamics in the context of central relativistic heavy-ion collisions and provide details of a straightforward numerical algorithm to solve the hydrodynamic equations. It is shown that correlation functions of…
Effects of presence of ions, at moderate to high concentrations, on dynamical properties of water molecules are investigated through classical molecular dynamics simulations using two well known non-polarizable water models. Simulations…
We consider the complexation of highly charged semiflexible polyelectrolytes with oppositely charged macroions. On the basis of scaling arguments we discuss how the resulting complexes depend on the persistence length of the…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
We simulate macroscopic shear experiments in active nematics and compare them with microrheology simulations where a spherical probe particle is dragged through an active fluid. In both cases we define an effective viscosity: in the case of…
Monoclonal antibodies are among the most promising therapeutic agents in modern medicine, yet their formulation into high-concentration solutions for subcutaneous self-administration poses a major challenge. A key obstacle is the marked…
In this study, molecular dynamic simulations are employed to investigate the nucleation of NaCl crystal in solutions. According to the simulations, the dissolved behaviors of NaCl in water are dependent on ion concentrations. With…
The nature of variations of ultrasonic wave velocity(v) and attenuation constant({\alpha}) with the concentration(c) in aqueous solutions of NaCl, KCl and CsCl are investigated at room temperature(250C) at 1MHz and 2 MHz wave frequency.…