相关论文: A molecular dynamics simulation study on the frust…
In the first part of a series of two papers, we present in considerable detail a collision-driven molecular dynamics algorithm for a system of nonspherical particles, within a parallelepiped simulation domain, under both periodic or…
The overtaking collisions of ion-acoustic solitons (IASs) in presence of trapping effects of electrons are studied based on a fully kinetic simulation approach. The method is able to provide all the kinetic details of the process alongside…
The large range of time and length scales involved in type Ia supernovae (SN Ia) requires the use of flame models. As a prelude to exploring various options for flame models, we consider, in this paper, high-resolution three-dimensional…
Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellent solid-state semiconductors, they are also ionic compounds,…
Quasi-fission (QF) reactions occur in fully damped heavy-ion collisions without the formation of an equilibrated compound nucleus, leading to the formation of fragments with similar properties as in fission reactions. Similar shell effects…
This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NVT ensemble.…
Intense light propagating in a nonlinear medium can generate an ensemble of interacting filaments of light, or spatial solitons. Using nematic liquid crystals, we demonstrate that they undergo a collective behavior typical of complex…
It is established that liquid metals exhibit surface layering at the liquid-vapor interface, while dielectric simple systems, like those interacting through Lennard-Jones potentials, show a monotonic decay from the liquid density to that of…
Endeavoring toward a transferable, predictive coarse-grained explicit-chain model for biomolecular condensates underlain by liquid-liquid phase separation (LLPS), we conducted multiple-chain simulations of the N-terminal intrinsically…
Ionic liquids (ILs) constitute one of the most active fields of research nowadays. Many organic and inorganic molecules can be converted into ions via relatively simple procedures. These ions can be combined into ILs. Amino acid based ILs…
Kohn-Sham density functional theory and plane wave basis set based ab initio molecular dynamics (AIMD) simulation is a powerful tool for studying complex reactions in solutions, such as electron transfer (ET) reactions involving…
The bactericidal potency of ionic liquids (ILs) is well-established, yet their precise mechanism of action remains elusive. Here, we show evidence that the bactericidal action of ILs primarily involves permeabilizing the bacterial cell…
Using the collective variables theory, we study the effect of competition between Coulomb and dispersion forces on the gas-liquid phase behaviour of a model ionic fluid, i.e. a charge-asymmetric primitive model with additional short-range…
Active filaments, such as microtubules with attached cargo-carrying motor proteins, are important dynamic structures for fluid transport in and around living cells. The mathematical models of active filaments appearing in the literature…
Modeling and direct numerical simulation of particle-laden flows have a tremendous variety of applications in science and engineering across a vast spectrum of scales from pollution dispersion in the atmosphere, to fluidization in the…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Molecular models of real fluids are validated by comparing the vapor-liquid surface tension from molecular dynamics (MD) simulation to correlations of experimental data. The considered molecular models consist of up to 28 interaction sites,…
Intrinsically disordered proteins (IDPs) abound in cellular regulation. Their interactions are often transitory and highly sensitive to salt concentration and posttranslational modifications. However, little is known about the effect of…
The effects of laser-plasma interactions (LPI) on the dynamics of inertial confinement fusion hohlraums is investigated via a new approach that self-consistently couples reduced LPI models into radiation-hydrodynamics numerical codes. The…
The effective solid liquid interfacial tension (SL IFT) between pure liquids and rough solid surfaces is studied through coarse grained simulations. Using the dissipative particle dynamics method, we design solid liquid interfaces,…