Informatics, Modeling & Simulation – Page 17

Precise Simulation of Freezing Transitions

Despite recent advances, precise simulation of freezing transitions remains a challenging task. In this work, a simulation method for fluid-solid transitions, based on a modification of the constrained cell model of Hoover and Ree, is [...]

Interfacial effects and diffusion transport regimes in nanofluidic systems

Ziemys A., Milosevic M., Ferrari M., Kojic M., The Methodist Hospital Research Institute, US

Because the Peclet number is very small for nanofluidic systems, diffusion may be at least as important as the active mass transport. In nanoscale solid surfaces may alter fluid properties and diffusion at interface. Here, [...]

Importance of the Collisional Broadening of the States across MOSFET Technology Generations

Kannan G., Vasileska D., Arizona State University, US

There are two assumptions made in the derivation of the Fermi’s Golden Rule: (1) it is assumed that the scattering is infrequent which allows us to impose the long time limit and arrive at the [...]

Electronic Structure and Band Gap Engineering of ZnO-based Semiconductor Alloy Films

Liu P-L, Shao P-T, National Chung Hsing University, TW

We conduct first-principles total-energy density functional calculations to study the band structures and atomic structures in ZnO and Zn0.5M0.5O alloys using the planewave projector augmented-wave (PAW) method with the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional. We find [...]

The Structure of Agglomerates consisting of Polydisperse Particles

Eggersdorfer M.L., Pratsinis S.E., ETH Zürich, CH

Agglomeration is encountered in many natural or industrial processes, like growth of aerosol particles in the atmosphere, material synthesis by aerosol processes or even colloidal particles. These particles collide by different mechanisms and stick together [...]

Modeling of gas dynamic behaviour of CCSO in nanostructured media

Markov A.A., Filimonov I.A., Martirosyan K.S., University of Texas at Brownsville, US

Recently a novel, simple and energy efficient synthesis of nanoparticles of complex oxides referred to as Carbon Combustion Synthesis of Oxides, (CCSO) was developed. In CCSO the exothermic oxidation of nanoscale carbon generates a thermal [...]

Bionanobots for drug delivery

Aurelio C. Pacheco M., PUC/RIO, BR

This paper describes simulations of dendrimers of generation 4, for the transport of drugs to combat tuberculosis. One of the main causes of death in patients who have HIV. We used molecular modeling of large [...]

Rendering techniques for molecular visualization on mobile devices

Larson B.J., Sunset Lake Software LLC, US

The processing power and graphics capabilities of mobile devices have grown at such a rate that tasks which once required a desktop workstation can now be performed on a handheld computer. One area enabled by [...]

Electron pairing instabilities and magnetic properties in nanoclusters and nanomaterials

Kocharian A.N., Fernando G.W., Fung K., Palandage K., California State University Los Angeles, US

Studies of assembled clusters, nanoparticles and optical lattices in various topologies provide intriguing insights into several many body problems in condensed matter physics1. A new, emerging guiding principle for the search of new materials can [...]

Molecular Dynamics Simulation of Sensor-Enabled Geosynthetics

Hatami K., Yazdani H., Hawa T., Grady B.P., University of Oklahoma, US

Molecular Dynamics (MD) simulations are used to examine selected mechanical and electrical properties of Sensor-Enabled Geosynthetics (SEG) samples. Dreiding force field is adopted for the simulations which are carried out in the LAMMPS© environment. The [...]