scholarly journals Finite Size Effect on Drift Mobility and Diffusion Coefficient in Thin Organic Layers: Monte-Carlo and Analytic Modeling

2015 ◽  
Vol 72 ◽  
pp. 444-449 ◽  
Author(s):  
V.R. Nikitenko ◽  
N.A. Sannikova ◽  
V.M. Sukharev ◽  
M.N. Strikhanov
2021 ◽  
Author(s):  
Paramita Deb ◽  
Sabyasachi Ghosh ◽  
Jai Prakash ◽  
Santosh Kumar Das ◽  
Raghava Varma

Abstract The masses of pion and sigma meson modes, along with their dissociation in the quark medium, provide detailed spectral structures of the chiral partners. One has seen collectivity in pA and pp systems both at LHC and RHIC. In this article, we study the restoration of chiral symmetry by investigating the finite size effect on the detailed structure of the chiral partners in the framework of the Nambu-Jona-Lasinio model. Their diffusions and conductions have been studied through this dissociation mechanism. It is found that the masses, widths, diffusion coefficients, conductivities of chiral partners merge at different temperatures in the restoration phase of chiral symmetry. However, merging points are shifted to lower temperatures when one introduces the finite size effect into the picture. The strengths of diffusions and conductions are also reduced once the finite size is introduced in the calculations.


Fractals ◽  
1999 ◽  
Vol 07 (03) ◽  
pp. 235-247 ◽  
Author(s):  
I. COHEN ◽  
I. GOLDING ◽  
Y. KOZLOVSKY ◽  
E. BEN-JACOB ◽  
I. G. RON

In this paper, we study the effect of discreteness on various models for patterning in bacterial colonies (finite-size effect) and present two types of models to describe the growth of the bacterial colonies. The first model presented is the Communicating Walkers model (CWm), a hybrid model composed of both continuous fields and discrete entities — walkers, which are coarse-graining of the bacteria; coarse-graining may amplify the discreteness inherent to the biological system. Models of the second type are systems of reaction diffusion equations, where the branching of the pattern is due to non-constant diffusion coefficient of the bacterial field. The diffusion coefficient represents the effect of self-generated lubrication fluid on the bacterial movement. The representation of bacteria by a density field neglects their discreteness altogether. We implement the discreteness of the bacteria by introducing a cutoff in the growth term at low bacterial densities. We demonstrate that the cutoff does not improve the models in any way. The cutoff affects the dynamics by decreasing the effective surface tension of the front, making it more sensitive to anisotropy and decreasing the fractal dimension of the evolving patterns. We compare the continuous and semi-discrete models by introducing food chemotaxis and repulsive chemotactic signaling into the models. We find that the growth dynamics of the CWm and the growth dynamics of the Non-Linear Diffusion model (one of the continuous models) are affected in the same manner. From such similarities and from the insensitivity of the CWm to implicit anisotropy, we conclude that even the increased discreteness, introduced by the coarse-graining of the walkers, is small enough to be neglected. There are advantages and disadvantages to the two types of models. Employing both of them in parallel enables us to conclude that the discreteness of the bacteria does not significantly affect the growth dynamics (no finite-size effect).


Author(s):  
Nguyen Viet Duc

Abstract: A Grand-canonical Monte-Carlo simulation method is investigated. Due to charge neutrality requirement of electrolyte solutions, ions must be added to or removed from the system in groups. It is then implemented to simulate solution of 1:1, 2:1 and 2:2 salts at different concentrations using the primitive ion model. We investigate how the finite size of the simulation box can influence statistical quantities of the salt system. Remarkably, the method works well down to a system as small as one salt molecule. Although the fluctuation in the statistical quantities increases as the system gets smaller, their average values remain equal to their bulk value within the uncertainty error. Based on this knowledge, the osmotic pressures of the electrolyte solutions are calculated and shown to depend linearly on the salt concentrations within the concentration range simulated. Chemical potential of ionic salt that can be used for simulation of these salts in more complex system are calculated. Keywords: GCMC, electrolyte solution simulation, primitive ion model, finite size effect.


2021 ◽  
Author(s):  
Amir H. Hakimioun ◽  
Elisabeth M. Dietze ◽  
Bart D. Vandegehuchte ◽  
Daniel Curulla-Ferre ◽  
Lennart Joos ◽  
...  

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


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