Related papers: Effective potentials between gold nano crystals --…
The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstructures. For a given temperature, the effective interaction is…
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…
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…
Mechanochemistry is becoming an established method for the sustainable, solid-phase synthesis of scores of nano-materials and molecules, ranging from active pharmaceutical ingredients to materials for cleantech. Yet we are still lacking a…
The temperature dependence of the Casimir force between a real metallic plate and a metallic sphere is analyzed on the basis of optical data concerning the dispersion relation of metals such as gold and copper. Realistic permittivities…
In this paper, we present a simple and robust numerical method able to predict, with high accuracy, the photo-thermal effects occurring for a gold nanoparticles arrangement under externally applied strain. The physical system is numerically…
Ligand coated nanoparticles are complex objects consisting of a metallic or semiconductor core with organic ligands grafted on their surface. These organic ligands provide stability to a nanoparticle suspension. In solutions, the effective…
We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and potential of mean force (PMF) for separating nanoparticles…
The potential of mean force (PMF) of a colloidal dispersion under various circumstances of current interest, such as varying solvent quality, polymer coating thickness, and addition of electrostatic interaction is obtained from radial…
We have obtained effective medium theory (EMT) interatomic potential parameters suitable for studying Cu-Mg metallic glasses. We present thermodynamic and structural results from simulations of such glasses over a range of compositions. We…
Properties of metals are fundamentally determined by their electron behavior, which is largely reflected by the electron work function ($\varphi $). Recent studies have demonstrated that many properties of metallic materials are directly…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…
We calculate the Casimir force and free energy for plane metallic mirrors at non-zero temperature. Numerical evaluations are given with temperature and conductivity effects treated simultaneously. The results are compared with the…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
Freezing of simple liquid metals and the relative stabilities of competing crystalline solids are investigated using thermodynamic perturbation theory, the interactions between ions being modeled by effective pair potentials derived from…
The extent of ion pairing in solution is an important phenomenon to rationalise transport and thermodynamic properties of electrolytes. A fundamental measure of this pairing is the potential of mean force (PMF) between solvated ions. The…
Efficient mixing and pumping of liquids at the microscale is a technology that is still to be optimized. The combination of an AC electric field with a small temperature gradient leads to a strong electro-thermal flow that can be used for…
Understanding the size- and shape-dependent properties of platinum nanoparticles is critical for enabling the design of nanoparticle-based applications with optimal and potentially tunable functionality. Toward this goal, we evaluated nine…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
We explore the use of characteristic temperatures derived from molecular dynamics to predict aspects of metallic Glass Forming Ability (GFA). Temperatures derived from cooling curves of self-diffusion, viscosity, and energy were used as…