相关论文: A molecular dynamics simulation study on the frust…
The kinetics of hydrogen diffusion in C15 cubic and C14 hexagonal TiCr$_2$H$_x$ (0 < $x$ <= 4) Laves-phase hydrogen storage alloys is investigated with density functional theory (DFT) and machine learning interatomic potentials (MLIPs).…
We investigate the physics of a Tomonaga-Luttinger liquid of spin-polarized fermions superimposed on an ion chain. This compound system features (attractive) long-range interspecies interactions. By means of density matrix renormalization…
By considering momentum transfer in the Fermi constraint procedure, the stability of the initial nuclei and fragments produced in heavy-ion collisions can be further improved in the quantum molecular dynamics simulations. The case of the…
Antiferromagnetic Ising models on frustrated lattices can realize classical spin liquids, with highly degenerate ground states and, possibly, fractionalized excitations and emergent gauge fields. Motivated by the recent interest in…
Understanding the role of cholesterol in ionic liquid (IL)-membrane interactions is essential for advancing biomedical applications of ILs, including the development of innovative antimicrobial agents. In this study, we explore the…
Molecular dynamics simulations were performed for five monatomic metallic liquids and the atomic structural characteristics and dynamical properties were systematically investigated and compared for understanding the underlying structural…
Contamination of water by heavy metal ions represents a significant environmental concern. Among various remediation methods, chelation has proven to be an effective technique in water treatment processes. This study investigates the…
Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…
This article outlines a thorough stability analysis by means of both theoretical and experimental modeling for Omni-phobic Lubricant Impregnated Surfaces (LIS). The liquid-repellent properties, particularly with regard to water and oil,…
The free surface of glassy polymers exhibits enhanced segmental dynamics compared to the bulk, forming a liquid-like layer that lowers the glass transition temperature (Tg) in nanometersized polymer samples. Recent studies have shown that…
The integration of machine learning (ML) into chemistry offers transformative potential in the design of molecules with targeted properties. However, the focus has often been on creating highly efficient predictive models, sometimes at the…
We have carried out molecular dynamics simulations to understand the dynamics of a tagged pair of atoms in a strongly non-ideal glass-forming binary Lennard-Jones mixture (commonly known as Kob-Andersen model). The generalized…
A numerical fluid simulation investigation of the temporal evolution of a special class of traveling wave solution of the one dimensional relativistic cold plasma model is reported.The solutions consist of coupled electromagnetic and plasma…
A general analysis for the competition between breached pairing (BP) and LOFF pairing mechanisms in asymmetric fermion superfluids is presented in the frame of a four fermion interaction model. Two physical conditions which can induce…
We present a full hydrodynamical investigation of a system of self-contained, interacting gas `cloudlets'. Calculations are performed using SPH, and cloudlets are allowed to collide, dissipate kinetic energy, merge and undergo local…
We propose a method for multi-scale hybrid simulations of molecular dynamics (MD) and computational fluid dynamics (CFD). In the method, usual lattice-mesh based simulations are applied for CFD level, but each lattice is associated with a…
We performed simulations for solid molecular hydrogen at high pressures (250GPa$\leq$P$\leq$500GPa) along two isotherms at T=200 K (phases III and VI) and at T=414 K (phase IV). At T=200K we considered likely candidates for phase III, the…
Dry-wall laser inertial fusion (LIF) chambers will have to withstand strong bursts of fast charged particles which will deposit tens of kJ m$^{-2}$ and implant more than 10$^{18}$ particles m$^{-2}$ in a few microseconds at a repetition…
The interactions of ionic liquids (ILs) with organic solutes are of interest to many applications involving the use of ILs as task-specific solvents, such as in sensing devices or catalysis. However, currently little is known about these…
We perform molecular dynamics simulations of 512 water-like molecules that interact via the TIP5P potential and are confined between two smooth hydrophobic plates that are separated by 1.10 nm. We find that the anomalous thermodynamic…