Related papers: Practical Considerations for Finite Concentrations…
The structure and thickness of the electrical double layer (EDL) at carbon electrodes strongly influence electrochemical performance, yet remain poorly understood in super-concentrated aqueous electrolytes. Here we combine classical and…
We present a molecular dynamics simulation method for the computation of the solubility of organic crystals in solution. The solubility is calculated based on the equilibrium free energy difference between the solvated solute and its…
A theoretical treatment of deeply supercooled liquids is difficult because their properties emerge from spatial inhomogeneities that are self-induced, transient, and nanoscopic. I use computer simulations to analyse self-induced static and…
The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing an important role in areas such as climate change and the production of drugs. As the early stages of nucleation involve exceedingly small time and…
Quantifying the critical micelle concentration (CMC) and understanding its relationship with both the intrinsic molecular structures and environmental conditions are crucial for the rational design of surfactants. Here, we develop a…
To simulate CO$_{2,g}$-water flow in tank experiments, subject to viscous, gravitational and capillary forces as well as the dissolution of this gas (CO$_{2,aq}$), we constructed a simple pseudo black-oil model. Simple PVT correlations were…
A general method of separating isotopes by centrifuging dissolved chemical compounds in a liquid solution is introduced. This technique can be applied to almost all elements and leads to large separation factors. The method has been…
On-policy reinforcement learning has become the dominant paradigm for reasoning alignment in large language models, yet its sparse, outcome-level rewards make token-level credit assignment notoriously difficult. On-Policy Distillation (OPD)…
Previously, we have proposed a direct simulation scheme for colloidal dispersions in a Newtonian solvent [Phys.Rev.E 71,036707 (2005)]. An improved formulation called the ``Smoothed Profile (SP) method'' is presented here in which…
We calculate the ion and composition distributions around colloid particles in an aqueous mixture, accounting for preferential adsorption, electrostatic interaction, selective solvation among ions and polar molecules, and…
We combine the swap Monte Carlo algorithm to long multi-CPU molecular dynamics simulations to analyse the equilibrium relaxation dynamics of model supercooled liquids over a time window covering ten orders of magnitude for temperatures down…
In this work has been proposed a numerical scheme with the aim of simulate the coalescence process between water drops immersed in a continuous phase (n-heptane). This numerical scheme is based in the Finite Volume method and two different…
Weakly conducting dielectric liquid drops suspended in another dielectric liquid and subject to an applied uniform electric field exhibit a wide range of dynamical behaviors contingent on field strength and material properties. These…
Knowledge of the vapor-liquid equilibrium (VLE) properties of molten salts is important in the design of thermal energy storage systems for solar power and nuclear energy production applications. The high temperatures involved make their…
The microstructure of materials evolves through chemical reactions and mechanical stress, often strongly coupled in phenomena such as pressure solution or crystallization pressure. This article presents MASKE: a simulator to address the…
The propensity for ion-pairing can often dictate the thermodynamic and kinetic properties of electrolyte solutions. Fast and accurate estimates of ion-pairing can thus be extremely valuable for supplementing design and screening efforts for…
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…
A molecular dynamics simulation of SPC/E water confined in a Silica pore is presented. The pore has been constructed to reproduce the average properties of a pore of Vycor glass. Due to the confinement and to the presence of a strong…
The behavior of fluids in the vicinity of the liquid-gas critical point is studied within the cell fluid model framework. The analytic method for deriving the equation of state of a cell fluid model in the low-temperature region (T<Tc) is…