molecular dynamics – Page 5 – TechConnect Briefs

Condensation and Evaporation of a Nano-sized Particle Moving in a Fluid Environment

Yi M-Y, Lee J.W., Lee M.J., Lee J.W., Lee M.J., Pohang University of Science and Technology, KR

Condensation and evaporation of a low temperature nano-sized argon particle moving in a gas/vapor environment was analyzed using the molecular dynamics simulation. First evaporation temperature for various heating rates was found and successfully compared with [...]

Dynamics and distribution of counterions in the vicinity of a flexible polyelectrolyte

Lo T.S., Khusid B., Koplik J., Acrivos A., New Jersey Institute of Technology, US

Transport properties of polyelectrolytes in solution, such as electrophoretic mobilities, are strongly related to the distribution of the counterions in the vicinity of the molecules. When the charge density of the polyelectrolyte is above a [...]

Nanodroplet Impact on Liquid Substrates via Molecular Dynamics

Lussier D., Kakalis N.M.P., Ventikos Y., University of Oxford, UK

In this paper, several aspects of the dynamic behaviour of liquid nanodroplets impacting on liquid substrates are investigated using molecular dynamics (MD) simulations. We consider liquid droplets of 5-10 nm in diameter, consisting of 7,000 [...]

The mechanical stiffness and the size effect of the silicon based nano-structures using molecular dynamic (MD) simulation

Yuan C.A., van der Sluis O., van Driel W.D., van Silfhout R.B.R., Zhang G.Q., Ernst L.J., van der Sluis O., van Driel W.D., van Silfhout R.B.R., van der Sluis O., van Driel W.D., van Silfhout R.B.R., Delft University of Technology, NL

The mechanical stiffness of the silicon based nano-structures is studied using the molecular dynamics (MD) method and the size effect of the nano-structures was captured. The MD simulation procedure is based on the linear-elastic theory, [...]

Molecular Dynamics Simulations of Nonvolatile Carbon Nanotube Shuttle Memory

Kwon O-K., Lee J-H., Kang J-W, Hwang H-J., Semyung University, KR

We propose a novel carbon-nanotube (CNT)-based nonvolatile memory, which can serve as a key building block for molecular-scale computers and perform molecular dynamics simulations to investigate the dynamic operations of a double-walled CNT memory. We [...]

Deformation of Carbon Nanotube Oscillators Encapsulating Cu Nanowires

Lee J-H., Kang J-W, Hwang H-J., Sangmyung University, KR

Pure carbon nanotube (CNT) oscillators are compared to CNT oscillator encapsulating copper nanowire (M@CNT) by molecular dynamics simulations. The excess forces of the Cu@CNT oscillator are slightly higher than that of the CNT oscillator and [...]

New Pair Force Evaluation Method for Parallel Molecular Dynamics in Arbitrary Geometries

Macpherson G.B., Reese J.M., University of Strathclyde, UK

We develop a new molecular dynamics algorithm for pair force evaluation of molecules occupying arbitrary polyhedral, unstructured mesh geometries. This is designed for hybrid MD/continuum simulation of nanofluidic systems. We show that the conventional MD [...]

Molecular Dynamic investigation of the interaction of supported affinity ligands with Monoclonal Antibodies

Zamolo L., Busini V., Moiani D., Moscatelli D., Cavallotti C., Politecnico di Milano, IT

Monoclonal antibodies are gaining an increasing importance in diagnostic and therapeutic treatment of grave diseases such as immunodeficiency, Alzheimer’s syndrome and cancer. The production of these pharmaceuticals and especially the purification step, however, are still [...]

Denaturation of hen egg white lysozyme in electromagnetic fields: a molecular dynamics study

English N.J., Mooney D.A., University College Dublin, IE

Nonequilibrium molecular dynamics simulations of hen egg white lysozyme have been performed in the canonical ensemble at 298 K in the presence of external electromagnetic fields of varying intensity in the microwave to far-infrared frequency [...]

Fluidic Nanoelectronics and Brownian Dyanmics

Lyshevski M.A., Lyshevski S.E., Lyshevski M.A., Lyshevski S.E., Microsystems and Nanotechnologies, US

The fundamentals of Brownian dynamics and it application are examined. In the development of mathematical model for Brownian particle motion, we integrate the asymmetric potential as well as consider stochastic electric, magnetic, hydrodynamic and thermal [...]