A novel theoretical study of thermally-induced reaction and vibration dynamics of methanol dissociative adsorption onto a Si(001) surface

RSC Advances ◽  
2016 ◽  
Vol 6 (2) ◽  
pp. 1491-1502 ◽  
Author(s):  
Yung Ting Lee ◽  
Jyh Shing Lin
Keyword(s):  
Wavelet Transform ◽  
Theoretical Study ◽  
Md Simulations ◽  
Dissociative Adsorption ◽  
Molecular Adsorption ◽  
Temperature Dependent ◽  
Thermally Induced ◽  
Vibration Dynamics ◽  
Induced Reaction

The thermally-induced reaction and vibration dynamics of methanol dissociative adsorption onto a Si(001) surface is studied by combining temperature-dependent DFT-based MD simulations with molecular adsorption sampling and wavelet transform.

Theoretical Study of Iron Heterogeneous Growth on the Surface of C60 Molecule

2014 ◽  
Vol 1081 ◽  
pp. 115-118
Author(s):  
Qi Cheng Liu ◽  
Yun Fang Li
Keyword(s):  
Crystallization Process ◽  
Theoretical Study ◽  
Covalent Bond ◽  
Md Simulations ◽  
Nucleation And Growth ◽  
Bond Forming ◽  
Regular Icosahedron ◽  
Molecule Dynamics ◽  
Molecule Surface ◽  
Regular Closed

Direct molecule dynamics (MD) simulations have also been performed to study heterogeneous nucleation and growth of iron on C60 molecule. The grown mechanism of this crystallization process was explored. The results indicate that 92 iron atoms attach to C60 molecule surface can form new covalent bond, forming a closed regular icosahedron. More atoms grow in layer to form bigger regular closed clathrate base on the structure of former one. As increase of atoms number, there will appear some crystal faces.

scholarly journals Temperature-dependent nanomechanics and topography of bacteriophage T7

2018 ◽  
Author(s):  
Zsuzsanna Vörös ◽  
Gabriella Csík ◽  
Levente Herényi ◽  
Miklós Kellermayer
Keyword(s):  
Structural Changes ◽  
Mechanical Stability ◽  
Genetic Material ◽  
Heat Inactivation ◽  
Infectious Agents ◽  
Temperature Dependent ◽  
Thermally Induced ◽  
Partial Denaturation ◽  
Induced Changes ◽  
T7 Bacteriophage

AbstractViruses are nanoscale infectious agents which may be inactivated by heat treatment. Although heat inactivation is thought to be caused by the release of genetic material from the capsid, the thermally-induced structural changes in viruses are little known. Here we measured the heat-induced changes in the properties of T7 bacteriophage particles exposed to two-stage (65 °C and 80 °C) thermal effect by using AFM-based nanomechanical and topographical measurements. We found that exposure to 65 °C caused the release of genomic DNA due to the loss of the capsid tail which leads to a destabilization of the T7 particles. Further heating to 80 °C surprisingly led to an increase in mechanical stability due to partial denaturation of the capsomeric proteins kept within the global capsid arrangement.

scholarly journals Comparison of Activation Energy and Pore Dynamics in Liquid and Gel Phases of Electroporated Lipid Bilayers using Temperature Dependent MD Simulations

2015 ◽  
Vol 108 (2) ◽  
pp. 315a-316a
Author(s):  
Amit K. Majhi ◽  
Subbarao Kanchi ◽  
Venki Venkataraman ◽  
Ganapathy Ayappa ◽  
Prabal Maiti
Keyword(s):  
Activation Energy ◽  
Lipid Bilayers ◽  
Md Simulations ◽  
Temperature Dependent ◽  
Pore Dynamics

Spirocyclic tin salicyl alcoholates – a combined experimental and theoretical study on their structures, 119Sn NMR chemical shifts and reactivity in thermally induced twin polymerization

2019 ◽  
Vol 48 (1) ◽  
pp. 220-230
Author(s):  
Philipp Kitschke ◽  
Ana-Maria Preda ◽  
Alexander A. Auer ◽  
Sebastian Scholz ◽  
Tobias Rüffer ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Chemical Shifts ◽  
Molecular Structures ◽  
Thermally Induced ◽  
Nmr Chemical Shifts ◽  
119Sn Nmr

Studies on a series of spirocyclic tin salicyl alcoholates regarding their molecular structures and their reactivity in twin polymerization are presented.

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