Results 41 to 50 of about 129,978 (318)

Deuterium fractionation on interstellar grains studied with modified rate equations and a Monte Carlo approach [PDF]

, 2002
The formation of singly and doubly deuterated isotopomers of formaldehyde and of singly, doubly, and multiply deuterated isotopomers of methanol on interstellar grain surfaces has been studied with a semi-empirical modified rate approach and a Monte ...
Biham, Brown, Caselli, Caselli, Ceccarelli, Ceccarelli, Charnley, Charnley, Eric Herbst, Gillespie, Green, Hasegawa, Katz, Lee, Loinard, Menten, Menten, Osama Shalabiea, Paola Caselli, Pickles, Roberts, Rodgers, Roueff, Ruffle, Ruffle, Ruffle, Stantcheva, Tatiana Stantcheva, Terzieva, Tielens, Tielens, Turner, Valery I Shematovich, van der Tak, van Dishoeck, Woon   +35 more
core   +2 more sources

A NEW, EFFECTIVE METHOD FOR COMPUTING THE INTERACTION POTENTIAL OF HARD CYCLIC MULTIMER SYSTEMS

TASK Quarterly, 2015
Studies of efficiency of several methods for calculating the interaction potential of a pair of two-dimensional hard cyclic multimers – molecules formed by hard disks (atoms) placed at the vertices of a regular polygon – are reported in this work.
MIKOŁAJ BILSKI
doaj   +1 more source

Molecular simulation of competing sorption of U(VI) on the surface of clay and mineral wastes [PDF]

BIO Web of Conferences
In-situ uranium extraction technology, nuclear fuel processing, water purification require detailed study of sorption process of U(VI) and some compete coxisting ions onto clay and waste materials.
Sharafutdinov Ulugbek, Razhabboev Ibodulla, Kadirova Zukhra, Nusretov Rafael, Daminova Shakhlo, Koldarov Albert, Abdurakhmonov Odil   +6 more
doaj   +1 more source

Molecular line radiative transfer in protoplanetary disks: Monte Carlo simulations versus approximate methods

, 2007
We analyze the line radiative transfer in protoplanetary disks using several approximate methods and a well-tested Accelerated Monte Carlo code. A low-mass flaring disk model with uniform as well as stratified molecular abundances is adopted.
A. Dutrey, Aikawa Y., Aikawa Y., Bernes C., Castor J. I., D. Semenov, Dullemond C. P., Dutrey A., Dutrey A., Feautrier P., Guilloteau S., Guilloteau S., Hasegawa T. I., Hogerheijde M. R., Juvela M., Lucas R., R. Launhardt, St. Guilloteau, Th. Henning, V. Pietu, Varshalovich D. A., Voronkov M. A., Willacy K., Wolf S., Ya. Pavlyuchenkov   +24 more
core   +3 more sources

Single-site Lennard-Jones models via polynomial chaos surrogates of Monte Carlo molecular simulation [PDF]

The Journal of Chemical Physics, 2016
In this work, two Polynomial Chaos (PC) surrogates were generated to reproduce Monte Carlo (MC) molecular simulation results of the canonical (single-phase) and the NVT-Gibbs (two-phase) ensembles for a system of normalized structureless Lennard-Jones (LJ) particles. The main advantage of such surrogates, once generated, is the capability of accurately
Ahmad Kadoura, Adil Siripatana, Shuyu Sun, Omar Knio, Ibrahim Hoteit   +4 more
openaire   +3 more sources

Material Modeling in Semiconductor Process Applications

Journal of Microelectronic Manufacturing, 2020
During the past decade, significant progress has been achieved in the application of material modeling to aid technology development in semiconductor manufacturing companies such as Intel.
Boris A. Voinov, Patrick H. Keys, Stephen M. Cea, Ananth P. Kaushik, Mark A. Stettler   +4 more
doaj   +1 more source

Thermalization of Sputtered Particles as the Source of Diffuse Radiation from High Altitude Meteors [PDF]

, 2005
High altitude meteors become luminous at altitudes above $\sim$130 km, where the standard ablation theory of meteor light production is not applicable. The physical mechanism responsible for their glow has not been known. We present a model that explains
Vinkovic, Dejan
core   +2 more sources

Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model [PDF]

, 2008
An extension of the Anisotropic United Atoms intermolecular potential model is proposed for nitriles. The electrostatic part of the intermolecular potential is calculated using atomic charges obtained by a simple Mulliken population analysis.
A St-Amant, AHN Mousa, AZ Francesconi, AZ Panagiotopoulos, AZ Panagiotopoulos, AZ Panagiotopoulos, B Smit, Claude Mijoule, Corinne Lacaze-Dufaure, DA Kofke, E Bourasseau, E Bourasseau, E Bourasseau, E Goldstein, F Case, H Kratzke, HJ Bohm, HJ Bohm, HK Hansen, HL Williams, JJ Pablo De, JM Prausnitz, JP Perdew, JP Perdew, JP Perdew, JR Errington, M Hloucha, M Hloucha, MG Ahunbay, MG Martin, Mohamed Kamel Hadj-Kali, N Panagiotopoulos AZ Quirke, P Ungerer, Philippe Ungerer, R Bukowski, R Gani, S Horstmann, S Kranias, S Toxvaerd, S Toxvaerd, SH Vosko, SK Nath, Vincent Gerbaud, WJ Warowny, WL Jorgensen, WL Jorgensen, Xavier Joulia   +46 more
core   +3 more sources

Quantitative relationships for the prediction of the vapor pressure of some hydrocarbons from the van der Waals molecular surface [PDF]

Journal of the Serbian Chemical Society, 2015
A quantitative structure - property relationship (QSPR) modeling of vapor pressure at 298.15 K, expressed as log (VP / Pa) was performed for a series of 84 hydrocarbons (63 alkanes and 21 cycloalkanes) using the van der Waals (vdW) surface area,
Olariu Tudor, Vlaia Vicenţiu, Ciubotariu Ciprian, Dragoş Dan, Ciubotariu Dan, Mracec Mircea   +5 more
doaj   +1 more source

Importance of boundary effects in diffusion of hydrocarbon molecules in a one-dimensional zeolite channel

, 2010
Single-file diffusion of propane and toluene molecules inside a narrow, effectively one-dimensional zeolite pore was experimentally studied by Czaplewski {\sl et al.} Using a stochastic lattice gas approach, we obtain an analytical description of this ...
Chatterjee, Sakuntala, Schütz, Gunter M.   +1 more
core   +1 more source