Finite-Size Effect on the Charging Free Energy of Protein in Explicit Solvent

2014 ◽  
Vol 11 (1) ◽  
pp. 215-223 ◽  
Author(s):  
Toru Ekimoto ◽  
Nobuyuki Matubayasi ◽  
Mitsunori Ikeguchi
Keyword(s):  
Free Energy ◽  
Size Effect ◽  
Finite Size ◽  
Finite Size Effect ◽  
Explicit Solvent

Transition rates of reactions in the microcanonical ensemble and the finite-size effect

1993 ◽  
Vol 71 (5-6) ◽  
pp. 276-279
Author(s):  
A. Niégawa ◽  
K. Takashiba
Keyword(s):  
Free Energy ◽  
Size Effect ◽  
Closed System ◽  
Finite Temperature ◽  
Transition Rate ◽  
Finite Size ◽  
Microcanonical Ensemble ◽  
Finite Size Effect ◽  
Transition Rates

The calculational rules of a transition rate of a generic reaction taking place in a closed system are found. The rules are formulated in terms of the free energy of the system and the transition rate of the reaction in a finite temperature system. It is found that, in some kinematical regions, the finite-size effect is much larger than naively expected.

scholarly journals Finite-Size Effect on the Charging Free Energy in the Alchemical Perturbation and “Warp Drive” Method

2018 ◽  
Vol 114 (3) ◽  
pp. 676a
Author(s):  
Toru Ekimoto ◽  
Tsutomu Yamane ◽  
Mitsunori Ikeguchi
Keyword(s):  
Free Energy ◽  
Size Effect ◽  
Finite Size ◽  
Finite Size Effect

scholarly journals Theoretical Investigation of the Size Effect on the Oxygen Adsorption Energy of Coinage Metal Nanoparticles

2021 ◽  
Author(s):  
Amir H. Hakimioun ◽  
Elisabeth M. Dietze ◽  
Bart D. Vandegehuchte ◽  
Daniel Curulla-Ferre ◽  
Lennart Joos ◽  
...  
Keyword(s):  
Particle Size ◽  
Size Effect ◽  
Adsorption Energy ◽  
Single Point ◽  
Finite Size ◽  
Geometry Optimization ◽  
Oxygen Adsorption ◽  
Finite Size Effect ◽  
Full Geometry Optimization ◽  
Coinage Metal

AbstractThis study evaluates the finite size effect on the oxygen adsorption energy of coinage metal (Cu, Ag and Au) cuboctahedral nanoparticles in the size range of 13 to 1415 atoms (0.7–3.5 nm in diameter). Trends in particle size effects are well described with single point calculations, in which the metal atoms are frozen in their bulk position and the oxygen atom is added in a location determined from periodic surface calculations. This is shown explicitly for Cu nanoparticles, for which full geometry optimization only leads to a constant offset between relaxed and unrelaxed adsorption energies that is independent of particle size. With increasing cluster size, the adsorption energy converges systematically to the limit of the (211) extended surface. The 55-atomic cluster is an outlier for all of the coinage metals and all three materials show similar behavior with respect to particle size. Graphic Abstract

scholarly journals Finite-size effect of critical penetration of Pearl vortices in narrow superconducting flat rings

2019 ◽  
Vol 125 (22) ◽  
pp. 223906 ◽  
Author(s):  
N. Kokubo ◽  
S. Okayasu ◽  
T. Nojima
Keyword(s):  
Size Effect ◽  
Finite Size ◽  
Finite Size Effect

scholarly journals Finite Size Effect on Spread of Resonance Frequencies in Arrays of Coupled Vortices

2011 ◽  
Vol 47 (6) ◽  
pp. 1610-1613 ◽  
Author(s):  
Andreas Vogel ◽  
André Drews ◽  
Mi-Young Im ◽  
Peter Fischer ◽  
Guido Meier
Keyword(s):  
Size Effect ◽  
Finite Size ◽  
Finite Size Effect ◽  
Resonance Frequencies
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