Buscar recursos académicos

This study employs molecular dynamics (MD) simulations to systematically investigate the effects of the degree of polymerization (DP 10, 20, and 35) on the mechanical and tribological properties of nitrile butadiene rubb...

In molecular dynamics (MD) simulations the need often arises to maintain such parameters as temperature or pressure rather than energy and volume, or to impose gradients for studying transport properties in nonequilibriu...

Abstract Computational efficiency and accuracy always conflict with each other in molecular dynamics (MD) simulations. How to enhance the computational efficiency and keep accuracy at the same time is concerned by each c...

Alzheimer's disease (AD) is a progressive neurodegenerative disorder characterized by cholinergic dysfunction, making acetylcholinesterase (AChE) a key therapeutic target. Although Garcinia kola has been widely reported ...

Fluorinated ether-based electrolytes represent a promising avenue for improving lithium-ion battery performance and safety, yet the molecular mechanisms governing ion transport in these systems remain insufficiently unde...

In this study, the characteristics of phonon transport in single-crystal and nanograined zirconium diboride have been examined using the molecular dynamics method. In the case of single-crystal ZrB2 the anisotropy of the...

We present a molecular dynamics study of the liquid and plastic crystalline phases of CCl 3Br. We investigated the short-range orientational order using a recently developed classification method and we found that both p...

In this paper, we calculate solvation free energies of several compounds in ionic liquids. These free energies are used to compute properties such as Henry's law constants and activity coefficients, generally required in...

The coalescence process of two nanoparticles to yield a core-shell structure is analyzed by a well-tempered metadynamics procedure. This methodology has been shown to be useful in understanding the present phenomenon in ...

Abstract Esophageal cancer (EC) is a malignant tumor characterized by high incidence and mortality, and its complex pathogenesis necessitates the development of effective therapeutic strategies. In this study, we investi...

Combustion of Al in F-containing oxidants possesses some attractive advantages on improving combustion efficiency; however, the mechanism therein has not been fully clarified yet. This study employs reactive molecular dy...

The stress-strain response of pristine monolayer graphene under uniaxial loading/unloading over a more extensive size range (100 nm×100 nm) is studied by molecular dynamics simulations, which proves that graphene is p...

A molecular dynamics simulation method which can generate configurations belonging to the canonical (T, V, N) ensemble or the constant temperature constant pressure (T, P, N) ensemble, is proposed. The physical system of...

Three recently proposed constant temperature molecular dynamics methods by: (i) Nosé (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 48, 1818 (1982)], and Evans and Morriss [Chem. Phys. 77, 63 (1983)...

Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent the system's overall structure. In order that the simu...

A new Lagrangian formulation is introduced. It can be used to make molecular dynamics (MD) calculations on systems under the most general, externally applied, conditions of stress. In this formulation the MD cell shape a...

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD scales to hundreds of processors on high-end parallel platforms, as well as tens of processors on lo...

We present a unified scheme that, by combining molecular dynamics and density-functional theory, profoundly extends the range of both concepts. Our approach extends molecular dynamics beyond the usual pair-potential appr...

We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-density approximation at each molecular-dyna...

We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the o...

Materias / palabras clave: Parallel computing; Computer science; Benchmark (surveying); Parallel algorithm; Intel iPSC; Algorithm; Range (aeronautics); Molecular dynamics; Supercomputer; Node (physics); Computational science; Physics

Materias / palabras clave: Message passing; Computer science; Parallel computing; Message Passing Interface; Dynamics (music); Computational science; Molecular dynamics; Physics; Acoustics; Quantum mechanics

Materias / palabras clave: Cartesian coordinate system; Holonomic constraints; Verlet integration; Equations of motion; Constraint (computer-aided design); Numerical integration; Classical mechanics; Molecular dynamics; Motion (physics); Generaliz...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTUFF, a full periodic table force field for molecular mechanics and molecular dynamics simulationsA. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard III, and W. M. SkiffCi...