Noncovalent Interactions in the Gas-Phase Conformers of Anionic Iduronate (methyl 2-O-sulfo-α-L-iduronate): Variation of Subconformer versus Ring Conformer Energetics for a Prototypical Anionic Monosaccharide Studied Using Computational Methods†

2010 ◽  
Vol 114 (42) ◽  
pp. 11153-11160 ◽  
Author(s):  
Christopher J. Taylor ◽  
Michael G. D. Nix ◽  
Caroline E. H. Dessent
Keyword(s):  
Gas Phase ◽  
Computational Methods ◽  
Noncovalent Interactions

Noncontinuum Gas-Phase Heat Transfer From a Heated Microbeam to the Adjacent Substrate

2005 ◽  
Author(s):  
M. A. Gallis ◽  
J. R. Torczynski ◽  
D. J. Rader ◽  
B. L. Bainbridge
Keyword(s):  
Heat Transfer ◽  
Gas Phase ◽  
Computational Methods ◽  
Direct Simulation Monte Carlo ◽  
Navier Stokes ◽  
Temperature Jumps ◽  
Thermal Actuation ◽  
Accommodation Coefficients ◽  
Low Pressures ◽  
Good Agreement

Noncontinuum gas-phase heat transfer in two microscale geometries is investigated using two computational methods. The motivation is microscale thermal actuation produced by heating-induced expansion of a near-substrate microbeam in air. The first geometry involves a 1-μm microgap filled with gas and bounded by parallel solid slabs. The second geometry involves a heated I-shaped microbeam 2 μm from the adjacent substrate, with gas in between. Two computational methods are applied. The Navier-Stokes slip-jump (NSSJ) method uses continuum heat transfer in the gas, with temperature jumps at boundaries to treat noncontinuum effects. The Direct Simulation Monte Carlo (DSMC) method uses computational molecules to simulate noncontinuum gas behavior accurately. For the microgap, the heat-flux values from both methods are in good agreement for all pressures and accommodation coefficients. For the microbeam, there is comparably good agreement except for cases with low pressures and near-unity accommodation coefficients. The causes of this discrepancy are discussed.

The excited-state decay mechanism of 2,4-dithiothymine in the gas phase, microsolvated surroundings, and aqueous solution

2017 ◽  
Vol 19 (11) ◽  
pp. 7689-7698 ◽  
Author(s):  
Bin-Bin Xie ◽  
Qian Wang ◽  
Wei-Wei Guo ◽  
Ganglong Cui
Keyword(s):  
Aqueous Solution ◽  
Excited State ◽  
Gas Phase ◽  
Computational Methods ◽  
Decay Mechanism ◽  
State Decay

We have employed computational methods to systematically explore the excited-state decay mechanism of 2,4-dithiothymine.

scholarly journals The gas-phase structure of 1-selena-closo-dodecaborane(11), 1-SeB11H11, determined by the concerted use of electron diffraction and computational methods

2008 ◽  
pp. 96-100 ◽  
Author(s):  
Drahomír Hnyk ◽  
Derek A. Wann ◽  
Josef Holub ◽  
Michael Bühl ◽  
Heather E. Robertson ◽  
...  
Keyword(s):  
Electron Diffraction ◽  
Gas Phase ◽  
Computational Methods ◽  
Phase Structure ◽  
Gas Phase Structure

Computational and ultraviolet photoelectron spectroscopic evidence that (Z)-2-methyl-1,3-pentadiene prefers twisted s-cis conformers in the gas phase

1992 ◽  
Vol 70 (7) ◽  
pp. 1971-1977 ◽  
Author(s):  
Nick Henry Werstiuk ◽  
George Timmins ◽  
Jiangong Ma ◽  
Timothy A. Wildman
Keyword(s):  
Potential Energy ◽  
Gas Phase ◽  
Computational Methods ◽  
Potential Energy Surfaces ◽  
Spectroscopic Evidence ◽  
Orbital Energies ◽  
Trans Conformer ◽  
Energy Surfaces ◽  
Good Agreement

A redetermination of the ultraviolet photoelectron (pe) spectrum of (Z)-2-methyl-1,3-pentadiene has led to a correction of the published spectrum. By studying (Z)-2-methyl-1,3,-pentadiene (1a) and (E)-2-methyl-1,3-pentadiene (1b) with MMX, MNDO, AM1, and abinitio MO computational methods and pe spectroscopy, we have shown that a combination of these methods provides useful insights on the conformational behaviour of methyl-substituted 1,3-dienes in the gas phase. Synthetic pe spectra, derived from the computed potential energy surfaces and angle-dependent orbital energies, are in good agreement with experiment. Thus, the E isomer prefers the s-trans conformer but the Z isomer prefers twisted s-cis conformations in the gas phase.

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