Oxygen diffusion in yttria stabilised zirconia—experimental results and molecular dynamics calculations

2003 ◽  
Vol 5 (11) ◽  
pp. 2219-2224 ◽  
Author(s):  
Martin Kilo ◽  
Christos Argirusis ◽  
Günter Borchardt ◽  
Robert A. Jackson
Keyword(s):  
Molecular Dynamics ◽  
Oxygen Diffusion ◽  
Experimental Results ◽  
Molecular Dynamics Calculations

scholarly journals Anisotropic oxygen diffusion in tetragonal La2NiO4+δ: molecular dynamics calculations

2010 ◽  
Vol 20 (2) ◽  
pp. 266-270 ◽  
Author(s):  
Alexander Chroneos ◽  
David Parfitt ◽  
John A. Kilner ◽  
Robin W. Grimes
Keyword(s):  
Molecular Dynamics ◽  
Oxygen Diffusion ◽  
Molecular Dynamics Calculations

scholarly journals Reconciling Experimental and Theoretical Vibrational Deactivation in Low-Energy O+N2 Collisions

2021 ◽  
Author(s):  
Qizhen Hong ◽  
Massimiliano Bartolomei ◽  
Fabrizio Esposito ◽  
Cecilia Coletti ◽  
Quanhua Sun ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Atomic Oxygen ◽  
Room Temperature ◽  
Molecular Nitrogen ◽  
Low Energy ◽  
Inelastic Collisions ◽  
Experimental Results ◽  
Molecular Dynamics Calculations

Molecular dynamics calculations of inelastic collisions of atomic oxygen with molecular nitrogen are known to show orders of magnitude discrepancies with experimental results in the range from room temperature to...

MOLECULAR DYNAMICS CALCULATIONS OF NEAR-CRITICAL LIQUID OXYGEN DROPLET SURFACE TENSION

2005 ◽  
Vol 15 (4) ◽  
pp. 413-422 ◽  
Author(s):  
Michael M. Micci ◽  
S. J. Lee ◽  
B. Vieille ◽  
C. Chauveau ◽  
Iskendar Gokalp
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Droplet Surface ◽  
Liquid Oxygen ◽  
Molecular Dynamics Calculations

Dynamic changes in spatial microbial distribution in mixed-population biofilms: experimental results and model simulation

1995 ◽  
Vol 32 (8) ◽  
pp. 67-74 ◽  
Author(s):  
Satoshi Okabe ◽  
Kikuko Hirata ◽  
Yoshimasa Watanabe
Keyword(s):  
Oxygen Diffusion ◽  
Loading Rate ◽  
Model Simulation ◽  
Mixed Population ◽  
Experimental Results ◽  
Synthetic Wastewater ◽  
Diffusion Limitation ◽  
Dynamic Changes ◽  
Microbial Distribution ◽  
Rotating Biological Contactors

Dynamic changes in spatial microbial distribution in mixed-population biofilms were experimentally determined using a microslicer technique and simulated by a biofilm accumulation model (BAM). Experimental results were compared with the model simulation. The biofilms cultured in partially submerged rotating biological contactors (RBC) with synthetic wastewater were used as test materials. Experimental results showed that an increase of substrate loading rate (i.e., organic carbon and NH4-N) resulted in the microbial stratification in the biofilms. Heterotrophs defeated nitrifiers and dominated in the outer biofilm, whereas nitrifiers were diluted out in the outer biofilm and forced into the inner biofilm. At higher organic loading rates, a stronger stratified microbial spatial distribution was observed, which imposed a severe internal oxygen diffusion limitation on nitrifiers and resulted in the deterioration of nitrification efficiency. Model simulations described a general trend of the stratified biofilm structure. However, the actual stratification was stronger than the simulated results. For implication in the reactor design, when the specific carbon loading rate exceeds a certain limit, nitrification will be deteriorated or require a long start-up period due to the interspecies competition resulting in oxygen diffusion limitation. The extend of microbial stratification in the biofilm is especially important for determination of feasibility of nitrification in the presence of organic matters.

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

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