相关论文: Systematic comparison of force fields for microsco…
Alkali halide crystals doped with certain impurity ions show a low temperature behaviour, which differs significantly from that of pure crystals. The origin of these characteristic differences are tunneling centers formed by atomic or…
The widespread application of surface-attached nanobubbles and nanodroplets in biomedical engineering and nanotechnology is limited by numerous experimental challenges, in particular, the possibility of contamination in nucleation…
Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a…
Ionic Liquids feature thermophysical properties that are of interest in solvents, energy storage materials and tenable lubrication applications. Recently, a series of coarse grained (CG) models was developed to investigate…
The uptake and sorption of charged molecules by responsive polymer membranes and hydrogels in aqueous solutions is of key importance for the development of soft functional materials. Here we investigate the partitioning of simple monoatomic…
Aqueous solutions of LiCl are probably the most studied electrolyte solutions related to the complexity of liquid water at low temperatures. Despite the large amount of available experimental data hardly any computational studies were…
We have studied the electrostatic screening effect of NaCl solutions on the interactions between anionic lipid bilayers in the fluid lamellar phase using a Poisson-Boltzmann based mean-field approach with constant charge and constant…
Graphite is a ubiquitous electrode material with particular promise for use in e.g., energy storage and desalination devices, but very little is known about the properties of the graphite-electrolyte double layer at technologically relevant…
Polysaccharides (carbohydrates) are key regulators of a large number of cell biological processes. However, precise biochemical or genetic manipulation of these often complex structures is laborious and hampers experimental…
Periodic supercell models of electric double layers formed at the interface between a charged surface and an electrolyte are subject to serious finite size errors and require certain adjustments in the treatment of the long-range…
The equilibrium between hydrated and hydrolysed forms of CO2 in water is central to a multitude of processes in geology, oceanography and biology. Chemistry of the carbonate system is well understood in bulk solution, however processes such…
We present a non-reactive force field for molecular dynamics simulations of interfaces between passivated amorphous surfaces and their interaction with water. The force field enables large-scale dynamic simulations of dry and lubricated…
An interaction potential including chloride anion polarization effects, constructed from first-principles calculations, is used to examine the structure and transport properties of a series of chloroaluminate melts. A particular emphasis…
The interior of nanoscale crystals experiences stress that compensates the capillary forces and that can be large, in the order of 1 GPa. Various studies have speculated on whether and how this surface-induced stress affects the stability…
Closed-form, analytical approximations for electrostatic properties of molecules are of unique value, as these can provide computational speed, versatility, and physical insight. Here, we derive a simple, closed-form formula for the…
We report the improvement of five argon force fields by scaling Lennard-Jones energy ($\epsilon$) and distance ($\sigma$) parameters to reproduce liquid-vapor phase diagram and surface tension simultaneously, with molecular dynamics.…
The properties of model solutions consisting of a solute --- single curcumin molecule in water, methanol and dimethyl sulfoxide solvents have been studied using molecular dynamics (MD) computer simulations in the isobaric-isothermal…
Polyamide membranes, such as nanofiltration (NF) and reverse osmosis (RO) membranes, are widely used for water desalination and purification. However, the mechanisms of solute transport and solute rejection due to charge interactions remain…
There is considerable debate about anomalous underscreening in highly concentrated electrolytes: While surface force apparatus (SFA) measurements have confirmed anomalously long screening lengths, so far they have not yet been detected in…
MOF/polymer composites have been widely investigated in the past decade for gas separation applications. However, the impact of MOF nanoparticle morphology and size in gas separation have not yet been systematically studied by computer…