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Molecular Simulation Volume 30 Issue 4

Subject Areas: Chemical Engineering (miscellaneous)
Publisher: Taylor & Francis GroupAbingdon, UK - Taylor & Francis
ISSN: 1029-0435
SJR: 59

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Journal Article

Guest Editorial

Goldbeck-Wood, Gerhard

2004 Molecular Simulation

doi:10.1080/08927020310001659098
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Journal Article

Electromechanical and Chemical Sensing at the Nanoscale: Molecular Modeling Applications

Maiti, Amitesh

2004 Molecular Simulation

doi:10.1080/08927020410001659358

Atomistic modeling and simulations are becoming increasingly important in the design of new devices at the nanoscale. Of the myriad of potential application areas commonly associated with Nanotechnology, sensors based on carbon nanotubes (CNT) and metal-oxide nanoribbons are one of the closest...
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Journal Article

Electron Field Emission from Carbon Nanotubes: Modeling and Simulations

Buldum, A.; Lu†, J.P.

2004 Molecular Simulation

doi:10.1080/08927020410001659349

Here, we present theoretical investigations on field emission properties of open and closed single-walled carbon nanotubes. These investigations include studies on the effects of geometry and electronic structure of the nanotubes. The electric field intensity and its spatial variation near the...
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Journal Article

Water–Carbon Interactions 2: Calibration of Potentials using Contact Angle Data for Different Interaction Models

Jaffe, Richard L.; Gonnet, Pedro; Werder, Thomas; Walther, Jens H.; Koumoutsakos, Petros

2004 Molecular Simulation

doi:10.1080/08927020310001659124

Molecular dynamics simulations of water droplets on graphite are carried out to determine the contact angle for different water–carbon potential functions. Following the procedure of Werder et al. [J. Phys. Chem. B, 107 (2003) 1345], the C–O Lennard–Jones well depth is varied to recover the...
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Journal Article

Interfacial Friction and Collective Diffusion in Nanopores

Sokhan, V.P.; Quirke, N.

2004 Molecular Simulation

doi:10.1080/08927020310001659106

A simple Brownian model for the collective dynamics of a fluid confined by rigid walls is described for which the collective velocity autocorrelation function (CVACF) decays exponentially. Using this approach, a new method of calculating the Maxwell velocity slip coefficients from the collective...
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Journal Article

Computational Soft Nanotechnology with Mesodyn

Fraaije, J.G.E.M.; Zvelindovsky, A.V.; Sevink, G.J.A.

2004 Molecular Simulation

doi:10.1080/08927020310001659133

The simulation of microstructures on a scale 1–1000 nm is a typical problem in colloid and polymer science, and this is also the realm of modern computational “soft nanotechnology”. Accordingly, computational methods rely heavily on time-honoured approaches for calculating the thermodynamical...
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Journal Article

Mesoscale Simulation and cryo-TEM of Nanoscale Drug Delivery Systems

Lam, Yeng-Ming; Goldbeck-Wood, Gerhard; Boothroyd, Chris

2004 Molecular Simulation

doi:10.1080/08927020310001659115

This work sets out to study the effect of hydrophobic molecules on the morphology of aqueous solutions of amphiphilic block copolymer, which has potential drug delivery applications. The effect is studied both experimentally and by using simulations. Using cryogenic TEM observations, micelles...
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Journal Article

Predicting the Mechanical and Electrical Properties of Nanocomposites Formed from Polymer Blends and Nanorods

Buxton, Gavin A.; Balazs, Anna C.

2004 Molecular Simulation

doi:10.1080/08927020310001659142

By integrating different simulation techniques, we investigate the self-assembly and macroscopic properties of nanocomposites composed of nanoscale rods and a binary polymer blend. In particular, we combine a Cahn–Hilliard (CH) theory for binary mixtures and a Brownian dynamics (BD) for nanorods...

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