scholarly journals Effects of Finite Size and Proton Disorder on Lattice-Dynamics Estimates of the Free Energy of Clathrate Hydrates

2014 ◽  
Vol 54 (16) ◽  
pp. 4487-4496 ◽  
Author(s):  
Sabry G. Moustafa ◽  
Andrew J. Schultz ◽  
David A. Kofke
Keyword(s):  
Free Energy ◽  
Lattice Dynamics ◽  
Finite Size ◽  
Clathrate Hydrates ◽  
Proton Disorder

scholarly journals Molecular-dynamics simulations of urea nucleation from aqueous solution

2014 ◽  
Vol 112 (1) ◽  
pp. E6-E14 ◽  
Author(s):  
Matteo Salvalaglio ◽  
Claudio Perego ◽  
Federico Giberti ◽  
Marco Mazzotti ◽  
Michele Parrinello
Keyword(s):  
Aqueous Solution ◽  
Free Energy ◽  
Molecular Simulations ◽  
Finite Size ◽  
Nucleation Theory ◽  
Classical Nucleation Theory ◽  
Science And Engineering ◽  
Finite Size Effects ◽  
Dynamics Simulations ◽  
Insight Into

Despite its ubiquitous character and relevance in many branches of science and engineering, nucleation from solution remains elusive. In this framework, molecular simulations represent a powerful tool to provide insight into nucleation at the molecular scale. In this work, we combine theory and molecular simulations to describe urea nucleation from aqueous solution. Taking advantage of well-tempered metadynamics, we compute the free-energy change associated to the phase transition. We find that such a free-energy profile is characterized by significant finite-size effects that can, however, be accounted for. The description of the nucleation process emerging from our analysis differs from classical nucleation theory. Nucleation of crystal-like clusters is in fact preceded by large concentration fluctuations, indicating a predominant two-step process, whereby embryonic crystal nuclei emerge from dense, disordered urea clusters. Furthermore, in the early stages of nucleation, two different polymorphs are seen to compete.

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

scholarly journals Finite-size correction to the scaling of free energy in the dimer model on a hexagonal domain

2020 ◽  
Vol 205 (2) ◽  
pp. 1473-1491
Author(s):  
A. A. Nazarov ◽  
S. A. Paston
Keyword(s):  
Free Energy ◽  
Finite Size ◽  
Dimer Model ◽  
Size Correction ◽  
Finite Size Correction

Finite-size dependence of the free energy in two-dimensional critical systems

1988 ◽  
Vol 300 ◽  
pp. 377-392 ◽  
Author(s):  
John L. Cardy ◽  
Ingo Peschel
Keyword(s):  
Free Energy ◽  
Size Dependence ◽  
Finite Size ◽  
Two Dimensional ◽  
Critical Systems

THE ISING MODEL STUDIED USING EVOLUTIONARY APPROACH

2005 ◽  
Vol 19 (04) ◽  
pp. 169-179 ◽  
Author(s):  
TOMASZ M. GWIZDAŁŁA
Keyword(s):  
Free Energy ◽  
Solid State ◽  
Ising Model ◽  
Size Effects ◽  
Finite Size ◽  
Evolutionary Approach ◽  
Pair Approximation ◽  
Global Minima ◽  
Finite Size Effects ◽  
The One

Evolutionary algorithms are very powerful techniques for the search of global minima. In this work we want to present the evolutionary approach to the one of the most fundamental problems of solid state magnetism: the Ising model. For the samples built in the most simple way, i.e. only from the ±1 spins, various temperature characteristics coming from the minimization of Gibbs free energy with entropy calculated from the pair approximation are shown. The calculations have been performed for samples of different magnitude which allowed the consideration of finite size effects.

scholarly journals Non-universal finite size effects with universal infinite-size free energy

2005 ◽  
Vol 354 ◽  
pp. 312-322 ◽  
Author(s):  
Shin-itiro Goto ◽  
Yoshiyuki Y. Yamaguchi
Keyword(s):  
Free Energy ◽  
Size Effects ◽  
Finite Size ◽  
Finite Size Effects

On the thermodynamic stability of clathrate hydrates

2003 ◽  
Vol 81 (1-2) ◽  
pp. 55-60 ◽  
Author(s):  
H Tanaka
Keyword(s):  
Free Energy ◽  
Thermodynamic Stability ◽  
Vibrational Frequency ◽  
Host Lattice ◽  
Clathrate Hydrates ◽  
Total Free Energy ◽  
Guest Molecules ◽  
Free Energy Of Formation ◽  
Entropic Contribution ◽  
Energy Of Formation

The thermodynamic stability of clathrate hydrates is investigated by theoretically examining the free energy of formation of clathrate hydrates encaging propane and argon. The total free energy is divided into several contributions: the interaction between water and guest molecules, the entropic contribution arising from the combinations of cage occupancy, and the free energy due to intermolecular vibrations. The method introduced here removes some of the assumptions of the van der Waals and Platteeuw theory. It is shown that the shift of the vibrational frequency of the host lattice destabilizes the clathrate hydrates thermodynamically. PACS No.: 61.50Ah

Free-energy derivatives and structure optimization within quasiharmonic lattice dynamics

1997 ◽  
Vol 56 (22) ◽  
pp. 14380-14390 ◽  
Author(s):  
M. B. Taylor ◽  
G. D. Barrera ◽  
N. L. Allan ◽  
T. H. K. Barron
Keyword(s):  
Free Energy ◽  
Lattice Dynamics ◽  
Structure Optimization ◽  
Energy Derivatives

FINITE SIZE CORRECTIONS IN THE FERROMAGNETIC PHASE OF THE RANDOM ENERGY MODEL

1995 ◽  
Vol 09 (14) ◽  
pp. 877-882 ◽  
Author(s):  
S. ROUHANI ◽  
D. SAAKIAN
Keyword(s):  
Phase Diagram ◽  
Free Energy ◽  
Fine Structure ◽  
Finite Size ◽  
Energy Model ◽  
Ferromagnetic Phase ◽  
Random Energy Model ◽  
Random Energy ◽  
Finite Size Corrections

The ferromagnetic phase of the random energy model was investigated for all values of the parameters. Finite size corrections to the free energy were calculated and the fine structure of the phase diagram, areas with the same size corrections, in the ferromagnetic phase was found.

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