相关论文: Evaluation of Force Fields for Molecular Dynamics …

The interior of nanoscale crystals experiences stress that compensates the capillary forces and that can be large, in the order of 1 GPa. Various studies have speculated on whether and how this surface-induced stress affects the stability…

We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturation by utilizing a recently proposed algorithm [Perego et…

I describe the recent success in performing accurate calculations of the effects of the strong force on particles containing bottom and charm quarks. Since quarks are never seen in isolation, and so cannot be studied directly, numerical…

We numerically simulate, using finite-difference time-domain, the optical properties of silver nano discs deposited on the front surface of silicon solar cells. We explore the effect of each of the parameters of such a system, in order to…

Some of the synthesis methods and physical properties of iron-oxide based magnetic nanoparticles such as Fe3-xO4 and CoxFe3-xO4 are reviewed because of their interest in health, environmental applications, and ultra-high-density magnetic…

We describe and test an implicit solvent all-atom potential for simulations of protein folding and aggregation. The potential is developed through studies of structural and thermodynamic properties of 17 peptides with diverse secondary…

Quantum nanosystems involve the coupled dynamics of fermions or bosons across multiple scales in space and time. Examples include quantum dots, superconducting or magnetic nanoparticles, molecular wires, and graphene nanoribbons. The number…

The partitioning of small molecules in cell membranes---a key parameter for pharmaceutical applications---typically relies on experimentally-available bulk partitioning coefficients. Computer simulations provide a structural resolution of…

Force matching is an established technique to generate effective potentials for molecular dynamics simulations from first-principles data. This method has been implemented in the open source code potfit. Here, we present a review of the…

With a focus on platinum nanoparticles of different sizes (diameter of 1-9 nm) and shapes, we sequence their geometrical genome by recording the relative occurrence of all the non equivalent active site, classified according to the number…

Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as systems containing large molecules such as hydrogels. For the…

The article proposes generalizations of the macroscopic model of plasma of scalar charged particles to the cases of inter-particle interaction with multiple scalar fields and negative effective masses of these particles. The model is based…

The focus in this paper is an analysis of existing state of the arts directed toward the development of the next generation of vibration damping systems. The research work concentrates on an investigation related to…

It is shown that the use of a density dependent effective Pauli potential together with a nucleon-nucleon interaction potential plays a crucial role to reproduce not only the binding energies but also the matter root mean square radii of…

Surface energies and surface elasticity largely affect the mechanical response of nanostructures as well as the physical phenomenon associated with surfaces such as evaporation and adsorption. Studying surface energies at finite…

Solidification governs the microstructure and, therefore, the mechanical response of metal components, yet the atomistic details of nucleation and defect formation are often difficult to determine experimentally. Molecular dynamics can…

This paper reports on conceptual and experimental work towards the realization of plasmonic surface traps for cold atoms. The trapping mechanism is based on the combination of a repulsive and an attractive potential generated by evanescent…

Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…

Internal optical forces emerging from plasmonic interactions in gold nanodisc, nanocube and nanobar dimers were studied by finite element method. A direct correlation between the electric-field enhancement and optical forces was found by…

We introduce a method for analyzing the physical properties of nanoparticles in fluids via the competition between viscous drag and optical forces. By flowing particles through a microfluidic device containing an optical microcavity which…