Realizing Boltzmann's dream: computer simulations in modern statistical mechanics

2009 ◽  
pp. 171-201
Author(s):  
Christoph Dellago ◽  
Harald Posch
Keyword(s):  
Statistical Mechanics ◽  
Computer Simulations

scholarly journals Diffusion microrheology of ferrofluids

2018 ◽  
Vol 64 (1) ◽  
pp. 82 ◽  
Author(s):  
R. Peredo-Ortíz ◽  
M. Hernández-Contreras
Keyword(s):  
Statistical Mechanics ◽  
Computer Simulations ◽  
Magnetic Fluid ◽  
Structure Factor ◽  
Diffusion Coefficients ◽  
Magnetic Particles ◽  
Particle Concentration ◽  
Thermal Fluctuations ◽  
Self Diffusion ◽  
Viscous Modulus

We provide a statistical mechanics approach to study the linear microrheology of thermally equilibrated and homogeneous ferrofluids. Theexpressions for the elastic and loss moduli depend on the bulk microstructure of the magnetic fluid determined by the structure factor of thesuspension of magnetic particles. The comparison of the predicted microrheology with computer simulations confirms that as a function ofrelaxation frequency of thermal fluctuations of the particle concentration both theory and simulations have the same trends. At very shortfrequencies the viscous modulus relates to the translational and rotational self-diffusion coefficients of a ferro-particle.

On the study of crystal growth via interfacial analysis and string optimization

CrystEngComm ◽  
2014 ◽  
Vol 16 (27) ◽  
pp. 6224-6233 ◽  
Author(s):  
Adam Idu Jion ◽  
Raj Rajagopalan
Keyword(s):  
Crystal Growth ◽  
Statistical Mechanics ◽  
Computer Simulations ◽  
Activation Energies ◽  
Flexible Molecules ◽  
Solution Interface ◽  
Interfacial Analysis

Mathematical ‘strings’ can be used with computer simulations and statistical mechanics to calculate the fraction of growth units and activation energies of flexible molecules present at the crystal–solution interface.

On the computer simulations of carbon nanoparticles porosity: statistical mechanics model for CO2 and N2 adsorption isotherms

Adsorption ◽  
2018 ◽  
Vol 24 (8) ◽  
pp. 769-779 ◽  
Author(s):  
Manel Bergaoui ◽  
Chadlia Aguir ◽  
Mohamed Khalfaoui ◽  
Jhonny Villarroel-Rocha ◽  
Laurence Reinert ◽  
...  
Keyword(s):  
Statistical Mechanics ◽  
Computer Simulations ◽  
Adsorption Isotherms ◽  
Carbon Nanoparticles ◽  
N2 Adsorption ◽  
Mechanics Model

A High Resolution Study of G.P. Zones in Aluminum - 4.2 at % Silver

1982 ◽  
Vol 40 ◽  
pp. 722-723 ◽  
Author(s):  
R. Gronsky
Keyword(s):  
Electron Microscopy ◽  
Transmission Electron Microscopy ◽  
High Resolution ◽  
Computer Simulations ◽  
Structural Characteristics ◽  
X Ray Diffraction ◽  
X Ray ◽  
Transmission Electron ◽  
Resolution Study

The phenomenon of clustering in Al-Ag alloys has been extensively studied since the early work of Guinierl, wherein the pre-precipitation state was characterized as an assembly of spherical, ordered, silver-rich G.P. zones. Subsequent x-ray and TEM investigations yielded results in general agreement with this model. However, serious discrepancies were later revealed by the detailed x-ray diffraction - based computer simulations of Gragg and Cohen, i.e., the silver-rich clusters were instead octahedral in shape and fully disordered, atleast below 170°C. The object of the present investigation is to examine directly the structural characteristics of G.P. zones in Al-Ag by high resolution transmission electron microscopy.

Multislice calculations for quasi-periodic and non-periodic objects

1990 ◽  
Vol 48 (4) ◽  
pp. 138-139
Author(s):  
R. Herrera ◽  
A. Gómez
Keyword(s):  
Electron Diffraction ◽  
Computer Simulations ◽  
Periodic Table ◽  
Amorphous Materials ◽  
Space Group ◽  
Essential Step ◽  
Shape Effects ◽  
Atomic Scattering ◽  
Diffraction Patterns ◽  
Periodic Continuation

Computer simulations of electron diffraction patterns and images are an essential step in the process of structure and/or defect elucidation. So far most programs are designed to deal specifically with crystals, requiring frequently the space group as imput parameter. In such programs the deviations from perfect periodicity are dealt with by means of “periodic continuation”.However, for many applications involving amorphous materials, quasiperiodic materials or simply crystals with defects (including finite shape effects) it is convenient to have an algorithm capable of handling non-periodicity. Our program “HeGo” is an implementation of the well known multislice equations in which no periodicity assumption is made whatsoever. The salient features of our implementation are: 1) We made Gaussian fits to the atomic scattering factors for electrons covering the whole periodic table and the ranges [0-2]Å−1 and [2-6]Å−1.

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