相关论文: Evaluation of Force Fields for Molecular Dynamics …
The accuracy of atomistic simulations depends on the precision of force fields. Traditional numerical methods often struggle to optimize the empirical force field parameters for reproducing target properties. Recent approaches rely on…
Molecular dynamics simulation study based on the EAM potential is carried out to investigate the effect of pressure on the rapid solidification of Aluminum. The radial distribution function is used to characterize the structure of the Al…
Laser-induced forward transfer (LIFT) printing is a versatile technique to realize micro/nano-scale additive manufacturing of functional materials, including metals and semiconductors. However, the crystallization phenomena during LIFT…
Quantum chromodynamics (QCD) describes the structure of hadrons such as the proton at a fundamental level. The precision of calculations in QCD limits the precision of the values of many physical parameters extracted from collider data. For…
NPs are ultrafine-grain crystal or amorphous substances which are as small as 100nm. They have unique physical, chemical and mechanical properties, which are very different from those of large scale materials. This uniqueness is attributed…
Machine learning force fields offer the ability to simulate biomolecules with quantum mechanical accuracy while significantly reducing computational costs, attracting growing attention in biophysics. Meanwhile, leveraging the efficiency of…
Neural network potentials (NNPs) enable large-scale molecular dynamics (MD) simulations of systems containing >10,000 atoms with the accuracy comparable to ab initio methods and play a crucial role in material studies. Although NNPs are…
The extraordinary success in laser cooling, trapping, and coherent manipulation of atoms has energized the efforts in extending this exquisite control to molecules. Not only are molecules ubiquitous in nature, but the control of their…
Conventional theoretical and computational approaches to fully coupled quantum molecular dynamics, i.e. when both the electrons and nuclei are treated as quantum-mechanical particles, are impractical for all but the smallest chemical…
The correct description of the ionic interaction and stable equilibrium of the simulations of biomolecular structure, dynamics, folding, catalysis, and function, an accurate model of the monovalent ions is very important. The force field…
Particle-stabilised emulsions are a cornerstone of soft matter science due to their broad application and fundamental relevance. Computer simulations provide key insights into the formation and behaviour of these emulsions, yet current…
The deposition of nanometer-scale particles is of significant interest in various industrial processes. While these particles offer several advantages, their deposition can have detrimental effects, such as reducing the heat transfer…
Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…
Forces on a nanoparticle in an optical trap are analysed. Brownian motion is found to be one of the major challenges to trap a nanoparticle. Accordingly, suitable spatial electric field distribution of laser beam is suggested to enhance the…
We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…
The application of nanocrystals as heterogeneous catalysts and plasmonic nanoparticles requires fine control of their shape and chemical composition. A promising idea to achieve synergistic effects is to combine two distinct chemical and/or…
We provide a two dimensional deformation model to describe how soft squishy circular particles respond to external forces and collisions. This model involves formulating mathematical equations and algorithms for the shape of a deformed…
We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Results of our ab initio density functional calculations…
The realization of photonic crystals (PC) in diamond is of major importance for the entire field of spintronics based on fluorescent centers in diamond. The processing steps for the case of diamond differ from those commonly used, due to…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…