相关论文: Evaluation of Force Fields for Molecular Dynamics …
A continuum field theory approach is presented for modeling elastic and plastic deformation, free surfaces and multiple crystal orientations in non-equilibrium processing phenomena. Many basic properties of the model are calculated…
Investigating nanoplasmonics using time-dependent approaches permits shedding light on the dynamic optical properties of plasmonic structures, which are intrinsically connected with their potential applications in photochemistry and…
The thermodynamics and kinetics of crystallization of nanoparticles, as opposed to bulk phases, may be influenced by surface and size effects. We investigate the importance of such factors in the crystallization process of gold, silver, and…
Stable and metastable metallic nanoparticles exhibit unique properties compared to the bulk, with potentially important applications for catalysis. This is in particular the case for the AgPt alloy that can exhibit the ordered L1$_1$…
We study the potential of mean force (PMF) between atomistic silica and gold nanoparticles in the vacuum by using molecular dynamics simulations. Such an investigation is devised in order to fully characterize the effective interactions…
A combination of experimental and numerical calculations on metallic silver and platinum nanoparticles deposited on silica substrates is presented, with a focus on the metal-substrate interactions. Experimentally, the nanoparticles are…
We conduct molecular dynamics simulations of 887 and 1389-atom decahedral platinum nanoparticles using an embedded atom potential. By constructing microcanonical caloric curves, we identify structural transitions from decahedral to fcc in…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
Surface strain is widely used in gas phase catalysis and electrocatalysis to control the binding energies of adsorbates on metal surfaces. However, $in$ $situ$ or $operando$ strain measurements are experimentally challenging, especially on…
Accurate prediction of surface energies and stabilities is essential for materials design, yet first-principles calculations remain computationally expensive and most existing interatomic potentials are trained only on bulk systems. Here,…
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…
In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…
We present an analytical framework that predicts and controls nanoparticle size through external magnetic fields, uniting first-principles thermodynamics with a sphere packing approach. Calibrated to diamagnetic silver nanoparticles (20 nm…
Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystal nucleation and growth, vacancy motion, and glassy dynamics are challenging…
Starting from a semi-empirical potential designed for Cu, we developed a series of potentials that provide essentially constant values of all significant (calculated) materials properties except for the intrinsic stacking fault energy,…
We use hexagonal mesophases made of oil-swollen surfactant-stabilized tubes arranged on a triangular lattice in water and doped with metallic salts as templates for the radiolytic synthesis of nanostructures. The nanostructures formed in…
Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…
Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…
We present the development and applications of a quadratic Spectral Neighbor Analysis Potential (q-SNAP) for ferromagnetic cobalt. Trained on Density Functional Theory calculations using the Perdew-Burke-Ernzerhof (DFT-PBE) functional, this…