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

2009 ◽  
pp. 171-201
Author(s):  
Christoph Dellago ◽  
Harald Posch
2018 ◽  
Vol 64 (1) ◽  
pp. 82 ◽  
Author(s):  
R. Peredo-Ortíz ◽  
M. Hernández-Contreras

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.


CrystEngComm ◽  
2014 ◽  
Vol 16 (27) ◽  
pp. 6224-6233 ◽  
Author(s):  
Adam Idu Jion ◽  
Raj Rajagopalan

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.


Adsorption ◽  
2018 ◽  
Vol 24 (8) ◽  
pp. 769-779 ◽  
Author(s):  
Manel Bergaoui ◽  
Chadlia Aguir ◽  
Mohamed Khalfaoui ◽  
Jhonny Villarroel-Rocha ◽  
Laurence Reinert ◽  
...  

Author(s):  
R. Gronsky

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.


Author(s):  
R. Herrera ◽  
A. Gómez

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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