Numerical Studies on Electrostatic Interaction Forces and the Free Energy between Parallel Colloidal Rods of Finite Size in Skewed Configurations

Langmuir ◽  
2021 ◽  
Author(s):  
Hideatsu Maeda ◽  
Yoshiko Maeda
Keyword(s):  
Free Energy ◽  
Electrostatic Interaction ◽  
Finite Size ◽  
Interaction Forces ◽  
Numerical Studies ◽  
Colloidal Rods

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

Exact Finite Size Corrections for the Ising Model on Planar Random Surfaces

1997 ◽  
Vol 12 (33) ◽  
pp. 2503-2509
Author(s):  
B. E. Hanlon
Keyword(s):  
Ising Model ◽  
Finite Size ◽  
Order Correction ◽  
Exact Form ◽  
Leading Order ◽  
Random Surfaces ◽  
Numerical Studies ◽  
Finite Size Corrections

The exact form of finite size corrections is determined for the Ising model on 2-D planar random surfaces for any Ising temperature. The behaviour of these in the context of reliably extracting meaningful values for observables from numerical studies is investigated. In particular, it is noted that the leading order correction need not dominate.

scholarly journals Remarkable reversal of electrostatic interaction forces on zwitterionic soft nanointerfaces in a monovalent aqueous electrolyte: an AFM study at the single nanoparticle level

Nanoscale ◽  
2018 ◽  
Vol 10 (7) ◽  
pp. 3181-3190 ◽  
Author(s):  
Audrey Beaussart ◽  
Céline Caillet ◽  
Isabelle Bihannic ◽  
Ralf Zimmermann ◽  
Jérôme F. L. Duval
Keyword(s):  
Electrostatic Interaction ◽  
Electrolyte Concentration ◽  
Aqueous Electrolyte ◽  
Charged Surface ◽  
Interaction Forces ◽  
Single Nanoparticle

Electrostatic interaction between a zwitterionic nanoparticle and a charged surface reverses from repulsive to attractive with varying monovalent electrolyte concentration.

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.

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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