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Influence of mass difference on dynamic properties of isotope mixtures

Kiriushcheva, N.; Kuzmin, S.V. - In: Physica A: Statistical Mechanics and its Applications 352 (2005) 2, pp. 509-521

properties that result from mass heterogeneity, by calculating the diffusion coefficient, velocity autocorrelation function, non … proposed universal scaling law for atomic diffusion in condensed matter (Nature 381 (1996) 137). …

Persistent link: https://www.econbiz.de/10011059117

Temperature effects on the diffusion of water and monovalent counterions in the hydrated montmorillonite

Zheng, Y.; Zaoui, A. - In: Physica A: Statistical Mechanics and its Applications 392 (2013) 23, pp. 5994-6001

We investigate here the effect of temperature on the diffusion of water and cations in the Wyoming-type montmorillonite … interlayer ions and water molecules under a temperature range between 260 and 400 K. The diffusion coefficient of water and … cations in different hydrated clays increases with temperature. The influence of temperature on the diffusion of water is much …

Persistent link: https://www.econbiz.de/10010703206

Molecular dynamics study of an electro-kinetic fluid transport in a charged nanochannel based on the role of the stern layer

Rezaei, M.; Azimian, A.R.; Toghraie, D. - In: Physica A: Statistical Mechanics and its Applications 426 (2015) C, pp. 25-34

Electro-osmotic flow of an aqueous solution of NaCl has been studied using the molecular dynamics simulation. The main objective of this work is to investigate the effects of the electric field and temperature on the flow properties considering the role of the stern layer. By increasing any of...

Persistent link: https://www.econbiz.de/10011209726

The notion of energy through multiple scales: From a molecular level to fluid flows and beyond

Asinari, Pietro; Chiavazzo, Eliodoro - In: Energy 68 (2014) C, pp. 870-876

In the present paper, we review the consistent definition of macroscopic total energy in classical fluid mechanics, as a function of the microscopic canonical Hamiltonian field, based on a Lennard-Jones model with some spatially varying external field. The macroscopic total energy (sum of...

Persistent link: https://www.econbiz.de/10010809013

Fluctuations in molecular dynamics simulations

Hoyt, J.J.; Trautt, Z.T.; Upmanyu, M. - In: Mathematics and Computers in Simulation (MATCOM) 80 (2010) 7, pp. 1382-1392

Statistical fluctuations of a system about its equilibrium state, monitored in a molecular dynamics simulation, are an effective means of computing the thermodynamic and kinetic properties of interfaces in metals and alloys. In this work, three applications of fluctuation analyses are reviewed....

Persistent link: https://www.econbiz.de/10010870455

Wetting and drying of a rigid substrate under variation of the microscopic details

Bruin, C. - In: Physica A: Statistical Mechanics and its Applications 251 (1998) 1, pp. 81-94

Wetting and drying of a rigid substrate by a Lennard–Jones fluid in molecular dynamics simulations is reported. The size of the substrate particles, being smaller than the fluid particles in former simulations, is now taken to be equal to, respectively, larger than, that of the fluid...

Persistent link: https://www.econbiz.de/10010871679

Statistical thermodynamics of cluster phase transitions

Strachan, A.; Dorso, C.O. - In: Physica A: Statistical Mechanics and its Applications 257 (1998) 1, pp. 526-529

We study phase transitions of two-dimensional Lennard-Jones drops. A wide excitation energy range is studied, which encompasses the solid-like to liquid-like phase transition, the weakly evaporating liquid drop and multifragmentation. We are able to calculate the caloric curve for the whole...

Persistent link: https://www.econbiz.de/10010872134

Features of the structural arrest in a glass-forming polymer melt

Barbieri, A; Leporini, D - In: Physica A: Statistical Mechanics and its Applications 314 (2002) 1, pp. 521-525

segmental anomalous diffusion and the reorientation of the monomers are evidenced. …

Persistent link: https://www.econbiz.de/10010872368

Microcanonical equations obtained from the Tsallis entropy

Carrete, J.; Varela, L.M.; Gallego, L.J. - In: Physica A: Statistical Mechanics and its Applications 387 (2008) 27, pp. 6752-6758

Microcanonical equations for some of the most usual thermodynamic properties of a system, suitable for molecular dynamics simulations, are derived from the Tsallis entropy functional using both the usual definition of temperature as a derivative of entropy and a modified physical one introduced...

Persistent link: https://www.econbiz.de/10010872597

Translocation of DNA oligonucleotide through carbon nanotube channels under induced pressure difference

Lim, Melvin C.G.; Pei, Q.X.; Zhong, Z.W. - In: Physica A: Statistical Mechanics and its Applications 387 (2008) 13, pp. 3111-3120

This paper presents molecular dynamics (MD) simulations of DNA oligonucleotide and water molecules translocating through carbon nanotube (CNT) channels. Induced pressure difference is applied to the system by pushing a layer of water molecules towards the flow direction to drive the...

Persistent link: https://www.econbiz.de/10010872806