Thermodynamic Stability of Boron: The Role of Defects and Zero Point Motion

ChemInform ◽  
2007 ◽  
Vol 38 (18) ◽  
Author(s):  
Michiel J. van Setten ◽  
Matthe A. Uijttewaal ◽  
Gilles A. de Wijs ◽  
Robert A. de Groot
Keyword(s):  
Thermodynamic Stability ◽  
Zero Point ◽  
Point Motion

Thermodynamic Stability of Boron:  The Role of Defects and Zero Point Motion

2007 ◽  
Vol 129 (9) ◽  
pp. 2458-2465 ◽  
Author(s):  
Michiel J. van Setten ◽  
Matthé A. Uijttewaal ◽  
Gilles A. de Wijs ◽  
Robert A. de Groot
Keyword(s):  
Thermodynamic Stability ◽  
Zero Point ◽  
Point Motion

Thermodynamic Stability of Ice II and Its Hydrogen-Disordered Counterpart: Role of Zero-Point Energy

2015 ◽  
Vol 120 (8) ◽  
pp. 1843-1848 ◽  
Author(s):  
Tatsuya Nakamura ◽  
Masakazu Matsumoto ◽  
Takuma Yagasaki ◽  
Hideki Tanaka
Keyword(s):  
Thermodynamic Stability ◽  
Zero Point ◽  
Zero Point Energy ◽  
Point Energy

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

2019 ◽  
Author(s):  
Riccardo Spezia ◽  
Hichem Dammak
Keyword(s):  
Degrees Of Freedom ◽  
Molecular Simulations ◽  
Zero Point ◽  
Thermal Bath ◽  
Unimolecular Dissociation ◽  
Point Energy ◽  
Rotational Degrees Of Freedom ◽  
The Difference ◽  
Nuclear Effects

<div> <div> <div> <p>In the present work we have investigated the possibility of using the Quantum Thermal Bath (QTB) method in molecular simulations of unimolecular dissociation processes. Notably, QTB is aimed in introducing quantum nuclear effects with a com- putational time which is basically the same as in newtonian simulations. At this end we have considered the model fragmentation of CH4 for which an analytical function is present in the literature. Moreover, based on the same model a microcanonical algorithm which monitor zero-point energy of products, and eventually modifies tra- jectories, was recently proposed. We have thus compared classical and quantum rate constant with these different models. QTB seems to correctly reproduce some quantum features, in particular the difference between classical and quantum activation energies, making it a promising method to study unimolecular fragmentation of much complex systems with molecular simulations. The role of QTB thermostat on rotational degrees of freedom is also analyzed and discussed. </p> </div> </div> </div>

Ionic displacement correlations from the zero-point motion of pressurized solid argon

2004 ◽  
Vol 69 (17) ◽  
Author(s):  
Hadley M. Lawler ◽  
Eric K. Chang ◽  
Eric L. Shirley
Keyword(s):  
Zero Point ◽  
Point Motion ◽  
Ionic Displacement ◽  
Solid Argon

WHY ARE SOME NUCLEI SPHERICAL?

1993 ◽  
Vol 02 (supp01) ◽  
pp. 71-79 ◽  
Author(s):  
KRISHNA KUMAR
Keyword(s):  
Potential Energy ◽  
Spherical Shell ◽  
Shell Model ◽  
Energy Minimization ◽  
Zero Point ◽  
Natural State ◽  
Atomic Nuclei ◽  
Point Motion ◽  
Spherical Nuclei ◽  
General Conditions

Energy minimization is not sufficient to determine whether a nucleus is spherical or deformed. The quantal zero-point motion can make a nucleus spherical even if the potential energy has a deformed minimum. However, some general conditions give deformed shape as the natural state of atomic nuclei. They are spherical only under some special conditions. Some general criteria for distinguishing spherical nuclei from deformed, as well as some advantages of using a deformed-shell model rather than a spherical-shell model, are presented.

Large Cryogenic Storage of Hydrogen in Carbon Nanotubes at Low Pressures

2001 ◽  
Vol 706 ◽  
Author(s):  
B. K. Pradhan ◽  
A. Harutyunyan ◽  
D. Stojkovic ◽  
P. Zhang ◽  
M. W. Cole ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Zero Point ◽  
Isosteric Heat ◽  
Low Pressure ◽  
Quantum Mechanical ◽  
Strong Adsorption ◽  
Point Motion ◽  
Post Synthesis ◽  
Walled Carbon Nanotubes ◽  
Low Pressures

AbstractWe report (6 wt %) storage of H2 at T=77 K in processed bundles of single-walled carbon nanotubes at P=2 atmospheres. The hydrogen storage isotherms are completely reversible. D2 isotherms confirm this anomalous low-pressure adsorption and further reveal the effects of quantum mechanical zero point motion. We propose that our post-synthesis treatment of the sample not only improves access for hydrogen to the central pores within individual nanotubes, but also may create a roughened tube surface with an enhanced binding energy for hydrogen. Such an enhancement is needed to understand the strong adsorption at low pressure. We obtain an experimental isosteric heat qst=125 ± 5 meV for processed SWNT materials.

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