Related papers: Solvation Effects in Phase Transitions in Soft Mat…
Quantum chemical calculations have been employed to investigate the solvation of lithium cations in ethylene carbonate/propylene carbonate and propylene carbonate/dimethyl carbonate mixed electrolytes. The impact of the presence of the…
Protein aggregation via liquid-liquid phase separation (LLPS) is ubiquitous in nature and intimately connects to many human diseases. Although it is widely known that the addition of salt has crucial impacts on the LLPS of protein, full…
Ionic liquids (ILs), also known as room-temperature molten salts, are composed of pure ions with melting points usually below 100 degrees centigrade. Because of their low volatility and vast amounts of species, ILs can serve as "green…
Phospholipid bilayers are a major component of the cell membrane that is in contact with physiological electrolyte solutions including salt ions. The effect of salt on the phospholipid bilayer mechanics is an active research area due to its…
Molecular dynamics simulations are used to model ion and neutral temperature evolution in partially-ionized atmospheric pressure plasma at different ionization fractions. Results show that ion-ion interactions are strongly coupled at…
Phase separation in biomolecular mixtures can result from multiple physical interactions, which may act either complementarily or antagonistically. In the case of protein-nucleic acid mixtures, charge plays a key role but can have…
Using a modified Lennard-Jones model for elliptic particles and spherical impurities, we present results of molecular dynamics simulation in two dimensions. In one-component systems of elliptic particles, we find an orientation phase…
The crystalline structure of minerals due to the highly ordered assembly of its constituent atoms, ions or molecules confers a considerable hardness and brittleness to the materials. As a result, they are generally subject to fracture. Here…
For wetting films in dilute electrolyte solutions close to charged walls we present analytic expressions for their effective interface potentials. The analysis of these expressions renders the conditions under which corresponding wetting…
The presence of liquid water in frozen media impacts the strength of soils, the growth of frost heave, plant life and microbial activities, or the durability of infrastructures in cold regions. If the effect of confinement on freezing is…
Relevant information about the nature of the dynamics of ions in electrolytes can be obtained by studying the nonlinear dependence on an applied electric field. Here we use molecular dynamics (MD) simulations to study the field effects for…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and other properties of a model solution consisting of NaCl salt dissolved in water-methanol mixture. The SPC/E water model and the united atom…
In the present article, we have studied the effect of the salt concentration (LiPF6) on transport properties and ion dynamics of blend solid polymer electrolyte (PEO PAN) prepared by solution cast technique. Fourier transform infrared…
Thermodiffusion in aqueous electrolyte solutions exhibits complex dependencies on temperature, concentration, and salt composition, yet its microscopic origins remain incompletely understood. Here, we employ non-equilibrium molecular…
We have performed a multicanonical molecular dynamics simulation on a simple model protein.We have studied a model protein composed of charged, hydrophobic, and neutral spherical bead monomers.Since the hydrophobic interaction is considered…
Relaxation of the additivity condition on the interaction length between unlike species in a binary mixture of soft disks opens up a rich variety of structures in both crystal and amorphous states with an associated diverse range of…
The fluctuations of ions in polar solvents remain poorly understood theoretically due to the complex coupling between ionic motion and solvent polarization. Indeed, while all-atom resolution can be achieved in numerical simulations,…
In aqueous solutions, dissolved ions interact strongly with the surrounding water, thereby modifying the solution properties in an ion-specific manner. These ion-hydration interactions can be accounted for theoretically on a mean-field…
The current computational study investigates the changes in solvation dynamics of water when introducing hydrophobic side chains to the molecular probe N-methyl-6-oxyquinolinium betaine. High precision transient fluorescence and absorption…
We investigate the evolution of interfaces among phases of the interstellar medium with different temperature. It is found that, for some initial conditions, the dynamical effects related to conductive fronts are very important even if…