Computer simulation of random parckings for self-similar particle size distributions in soil and granular materials: porosity and pore size distribution

A 2D computer simulation method of random packings is applied to sets of particles generated by a self-similar uniparametric model for particle size distributions (PSDs) in granular media. The parameter p which controls the model is the proportion of mass of particles corresponding to the left half of the normalized size interval [0,1]. First the influence on the total porosity of the parameter p is analyzed and interpreted. It is shown that such parameter, and the fractal exponent of the associated power scaling, are efficient packing parameters, but this last one is not in the way predicted in a former published work addressing an analogous research in artificial granular materials. The total porosity reaches the minimum value for p = 0.6. Limited information on the pore size distribution is obtained from the packing simulations and by means of morphological analysis methods. Results show that the range of pore sizes increases for decreasing values of p showing also different shape in the volume pore size distribution. Further research including simulations with a greater number of particles and image resolution are required to obtain finer results on the hierarchical structure of pore space.

Computer Simulation of Packing of Particles with Size Distributions Produced by Fragmentation Processes

Fragmentation schemes inspired by theoretical results and conjectures of Kolmogorov are applied to produce particle size distributions of different natures, depending on fragmentation parameters. A two-dimensional computer simulation method of packing is applied to the resulting distributions and the void fraction is evaluated. The relationship between the void fraction and characteristic parameters of the fragmentation process is studied.

Computer simulation of packing of particles with size distributions produced by fragmentation processes

Fragmentation schemes inspired by theoretical results and conjectures of Kolmogorov are applied to produce particle size distributions of different natures, depending on fragmentation parameters. A two-dimensional computer simulation method of packing is applied to the resulting distributions and the void fraction is evaluated. The relationship between the void fraction and characteristic parameters of the fragmentation process is studied.

Analysis of the role of the Spitzenkörper in fungal morphogenesis by computer simulation of apical branching in Aspergillus niger

High-resolution video microscopy, image analysis, and computer simulation were used to study the role of the Spitzenkörper (Spk) in apical branching of ramosa-1, a temperature-sensitive mutant of Aspergillus niger. A shift to the restrictive temperature led to a cytoplasmic contraction that destabilized the Spk, causing its disappearance. After a short transition period, new Spk appeared where the two incipient apical branches emerged. Changes in cell shape, growth rate, and Spk position were recorded and transferred to the fungus simulator program to test the hypothesis that the Spk functions as a vesicle supply center (VSC). The simulation faithfully duplicated the elongation of the main hypha and the two apical branches. Elongating hyphae exhibited the growth pattern described by the hyphoid equation. During the transition phase, when no Spk was visible, the growth pattern was nonhyphoid, with consecutive periods of isometric and asymmetric expansion; the apex became enlarged and blunt before the apical branches emerged. Video microscopy images suggested that the branch Spk were formed anew by gradual condensation of vesicle clouds. Simulation exercises where the VSC was split into two new VSCs failed to produce realistic shapes, thus supporting the notion that the branch Spk did not originate by division of the original Spk. The best computer simulation of apical branching morphogenesis included simulations of the ontogeny of branch Spk via condensation of vesicle clouds. This study supports the hypothesis that the Spk plays a major role in hyphal morphogenesis by operating as a VSC—i.e., by regulating the traffic of wall-building vesicles in the manner predicted by the hyphoid model.

Cost effectiveness of shortening screening interval or extending age range of NHS breast screening programme: computer simulation study

Objective: To compare the cost effectiveness of two possible modifications to the current UK screening programme: shortening the screening interval from three to two years and extending the age of invitation to a final screen from 64 to 69.

Progress toward chemical accuracy in the computer simulation of condensed phase reactions.

We describe a procedure for the generation of chemically accurate computer-simulation models to study chemical reactions in the condensed phase. The process involves (i) the use of a coupled semiempirical quantum and classical molecular mechanics method to represent solutes and solvent, respectively; (ii) the optimization of semiempirical quantum mechanics (QM) parameters to produce a computationally efficient and chemically accurate QM model; (iii) the calibration of a quantum/classical microsolvation model using ab initio quantum theory; and (iv) the use of statistical mechanical principles and methods to simulate, on massively parallel computers, the thermodynamic properties of chemical reactions in aqueous solution. The utility of this process is demonstrated by the calculation of the enthalpy of reaction in vacuum and free energy change in aqueous solution for a proton transfer involving methanol, methoxide, imidazole, and imidazolium, which are functional groups involved with proton transfers in many biochemical systems. An optimized semiempirical QM model is produced, which results in the calculation of heats of formation of the above chemical species to within 1.0 kcal/mol (1 kcal = 4.18 kJ) of experimental values. The use of the calibrated QM and microsolvation QM/MM (molecular mechanics) models for the simulation of a proton transfer in aqueous solution gives a calculated free energy that is within 1.0 kcal/mol (12.2 calculated vs. 12.8 experimental) of a value estimated from experimental pKa values of the reacting species.

Analytical pedestrian accident reconstruction using computer simulation. Final report.

Mode of access: Internet.

Computer simulation of the effect of cargo shifting on articulated vehicles performing braking and cornering maneuvers. Volume 1: executive summary. Final report.

Federal Highway Administration, Structures and Applied Mechanics Division, Washington, D.C.

Computer simulation of the effect of cargo shifting on articulated vehicles performing braking and cornering maneuvers. Volume 2: technical report. Final report.

Federal Highway Administration, Structures and Applied Mechanics Division, Washington, D.C.

Computer simulation of the effect of cargo shifting on articulated vehicles performing braking and cornering maneuvers. Volume 4: user's manual for TDVS/SLOSH. Final report.

Federal Highway Administration, Structures and Applied Mechanics Division, Washington, D.C.

Computer simulation of the effect of cargo shifting on articulated vehicles performing braking and cornering maneuvers. Volume 3: technical supplement. Final report.

Federal Highway Administration, Structures and Applied Mechanics Division, Washington, D.C.

Computer simulation of the effect of road roughness on tire-pavement forces for an articulated vehicle performing braking and cornering maneuvers. Phase report.

Federal Highway Administration, Washington, D.C.

Research input for computer simulation of automobile collisions. Volume IV: staged collision reconstructions. Final report.

National Highway Traffic Safety Administration, Washington, D.C.

Research input for computer simulation of automobile collisions. Volume III: staged collisions. Tests no. 6 through no. 12. Final report.

National Highway Traffic Safety Administration, Washington, D.C.

Research input for computer simulation of automobile collisions. Interim report.

National Highway Traffic Safety Administration, Washington, D.C.