Pressure and coexistence curve of two- and three-dimensional nonadditive hard core mixtures. Exact computer calculation results compared with scaled particle theory predictions

1990 ◽  
Vol 169 (3) ◽  
pp. 365-374 ◽  
Author(s):  
V. Ehrenberg ◽  
H.M. Schaink ◽  
C. Hoheisel
Keyword(s):  
Computer Calculation ◽  
Three Dimensional ◽  
Hard Core ◽  
Coexistence Curve ◽  
Scaled Particle Theory ◽  
Particle Theory ◽  
Calculation Results ◽  
Exact Computer

scholarly journals Fast Overlap Detection between Hard-Core Colloidal Cuboids and Spheres. The OCSI Algorithm

Algorithms ◽  
2021 ◽  
Vol 14 (3) ◽  
pp. 72
Author(s):  
Luca Tonti ◽  
Alessandro Patti
Keyword(s):  
Colloidal Particles ◽  
Dynamic Properties ◽  
Wide Spectrum ◽  
Three Dimensional ◽  
Hard Core ◽  
Detection Algorithm ◽  
Three Dimensional Objects ◽  
Aggregation Behaviour ◽  
Sphere Radius ◽  
User Friendly

Collision between rigid three-dimensional objects is a very common modelling problem in a wide spectrum of scientific disciplines, including Computer Science and Physics. It spans from realistic animation of polyhedral shapes for computer vision to the description of thermodynamic and dynamic properties in simple and complex fluids. For instance, colloidal particles of especially exotic shapes are commonly modelled as hard-core objects, whose collision test is key to correctly determine their phase and aggregation behaviour. In this work, we propose the Oriented Cuboid Sphere Intersection (OCSI) algorithm to detect collisions between prolate or oblate cuboids and spheres. We investigate OCSI’s performance by bench-marking it against a number of algorithms commonly employed in computer graphics and colloidal science: Quick Rejection First (QRI), Quick Rejection Intertwined (QRF) and a vectorized version of the OBB-sphere collision detection algorithm that explicitly uses SIMD Streaming Extension (SSE) intrinsics, here referred to as SSE-intr. We observed that QRI and QRF significantly depend on the specific cuboid anisotropy and sphere radius, while SSE-intr and OCSI maintain their speed independently of the objects’ geometry. While OCSI and SSE-intr, both based on SIMD parallelization, show excellent and very similar performance, the former provides a more accessible coding and user-friendly implementation as it exploits OpenMP directives for automatic vectorization.

scholarly journals Crystal Structure and Computational Study on Methyl-3-Aminothiophene-2-Carboxylate

Crystals ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 19 ◽  
Author(s):  
Yaping Tao ◽  
Ligang Han ◽  
Andong Sun ◽  
Kexi Sun ◽  
Qian Zhang ◽  
...  
Keyword(s):  
Crystal Packing ◽  
Computational Study ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
Dispersion Energy ◽  
Monoclinic Crystal ◽  
Hydrogen Bond Interactions ◽  
Calculation Results ◽  
Reduced Density Gradient ◽  
Reduced Density

Methyl-3-aminothiophene-2-carboxylate (matc) is a key intermediate in organic synthesis, medicine, dyes, and pesticides. Single crystal X-ray diffraction analysis reveals that matc crystallizes in the monoclinic crystal system P21/c space group. Three matc molecules in the symmetric unit are crystallographically different and further linked through the N–H⋯O and N–H⋯N hydrogen bond interactions along with weak C–H⋯S and C–H⋯Cg interactions, which is verified by the three-dimensional Hirshfeld surface, two-dimensional fingerprint plot, and reduced density gradient (RDG) analysis. The interaction energies within crystal packing are visualized through dispersion, electrostatic, and total energies using three-dimensional energy-framework analyses. The dispersion energy dominates in crystal packing. To better understand the properties of matc, electrostatic potential (ESP) and frontier molecular orbitals (FMO) were also calculated and discussed. Experimental and calculation results suggested that amino and carboxyl groups can participate in various inter- and intra-interactions.

scholarly journals Study of the Effect of Centrifugal Force on Rotor Blade Icing Process

2017 ◽  
Vol 2017 ◽  
pp. 1-9 ◽  
Author(s):  
Zhengzhi Wang ◽  
Chunling Zhu
Keyword(s):  
Numerical Simulation ◽  
Centrifugal Force ◽  
Rotor Blade ◽  
Flow Direction ◽  
Three Dimensional ◽  
Simulation Method ◽  
Two Phase ◽  
Numerical Simulation Method ◽  
Calculation Results ◽  
Flow Field Characteristics

In view of the rotor icing problems, the influence of centrifugal force on rotor blade icing is investigated. A numerical simulation method of three-dimensional rotor blade icing is presented. Body-fitted grids around the rotor blade are generated using overlapping grid technology and rotor flow field characteristics are obtained by solving N-S equations. According to Eulerian two-phase flow, the droplet trajectories are calculated and droplet impingement characteristics are obtained. The mass and energy conservation equations of ice accretion model are established and a new calculation method of runback water mass based on shear stress and centrifugal force is proposed to simulate water flow and ice shape. The calculation results are compared with available experimental results in order to verify the correctness of the numerical simulation method. The influence of centrifugal force on rotor icing is calculated. The results show that the flow direction and distribution of liquid water on rotor surfaces change under the action of centrifugal force, which lead to the increasing of icing at the stagnation point and the decreasing of icing on both frozen limitations.

scholarly journals Use of scaled-particle theory in the assessment of the Ph4As+/Ph4B− assumption for single ions

1979 ◽  
Vol 57 (1) ◽  
pp. 71-76 ◽  
Author(s):  
Michael H. Abraham ◽  
Asadollah Nasehzadeh
Keyword(s):  
Free Energy ◽  
Recent Work ◽  
Scaled Particle Theory ◽  
Cavity Formation ◽  
Energy Term ◽  
Free Energies ◽  
Particle Theory ◽  
Novel Method ◽  
Energy Of Interaction ◽  
Solvent Molecules

A novel method for the assessment of the Ph4As+/Ph4B− assumption for free energies of transfer of single ions has recently been suggested by Treiner, and used by him to deduce that the assumption is not valid for transfers between water, propylene carbonate, sulpholane, dimethylsulphoxide, N-methyl-2-pyrrolidone, and perhaps also dimethylformamide. The basis of the method is the estimation of the free energy of cavity formation by scaled-particle theory, together with the hypothesis that the free energy of interaction of Ph4As+ (or Ph4B−) with solvent molecules is the same in all solvents, ΔGt0(int) = 0. It is shown in the present paper that (a) whether or not the Ph4As+/Ph4B− assumption applies to transfer to a given solvent depends on which other solvent is taken as the reference solvent in Treiner's method, (b) the calculation of the cavity free energy term by scaled-particle theory and by the theory of Sinanoglu – Reisse – Moura Ramos (SRMR) yields values so different that the method cannot be considered reliable, (c) the calculation of cavity enthalpies and entropies for Ph4As+ or Ph4B− by scaled-particle theory yields results that are chemically not reasonable, (d) the hypothesis that ΔGt0(int) = 0 conflicts with SRMR theory, and (e) the conclusions reached by Treiner are not in accord with recent work that in general supports the Ph4As+/Ph4B− assumption for solvents that are rejected by Treiner.

Application of the Mechanical Impedance of Body Arm Movement Based on the Virtual Tennis System

2013 ◽  
Vol 791-793 ◽  
pp. 1436-1440
Author(s):  
Ling Hang Yang
Keyword(s):  
Virtual Reality ◽  
Three Dimensional ◽  
Arm Movement ◽  
Mechanical Impedance ◽  
Simulation Software ◽  
Computer Hardware ◽  
Calculation Results ◽  
Virtual System ◽  
Dimensional Simulation ◽  
Theoretical Results

With the development of computer hardware and software technology, virtual reality technology of computer has been widely used in various fields. Virtual teaching process is one of the main applications of virtual reality computer technology. Tennis is one of the most common sports. Tennis process mainly includes the process of catching a ball, serving a ball and hitting a ball. Virtual process of tennis system must establish an accurate numerical simulation model to calculate the mechanical impedance during the arm movement of human. According to this, it builds a model of the mechanical impedance of human arm in tennis virtual system using three-dimensional simulation software in this paper and gets the curve of mechanical impedance through the simulation. Finally, the article compares calculation results with the theoretical results and concludes that the theoretical results and simulation results are basically consistent which provide a theoretical reference for the design of the development of virtual system for the human.

scholarly journals Numerical Analyses on the Stability of a Deep Coalmine Roadway Passing through a Fault Zone: A Case Study of the Gugui Coalfield in China

Energies ◽  
2021 ◽  
Vol 14 (8) ◽  
pp. 2114
Author(s):  
Yongshui Kang ◽  
Congcong Hou ◽  
Jingyi Liu ◽  
Zhi Geng ◽  
Jianben Chen ◽  
...  
Keyword(s):  
Fault Zone ◽  
Distinct Element ◽  
Three Dimensional ◽  
Tectonic Stress ◽  
Three Dimensional Model ◽  
Support Strategy ◽  
Failure Theory ◽  
Calculation Results ◽  
Pass Through ◽  
The Stability

Massive deformation often occurs when deep coalmine roadways pass through a fault zone due to the poor integrity of rock mass and high tectonic stress. To study deformation characteristics of the surrounding rock in the fault zone of a coalmine, a roadway passing through the FD1041 fault zone in China’s Gugui coalfield was investigated in this research. The geo-stress characteristics of this fault zone were analyzed based on the Mohr failure theory. Furthermore, a three-dimensional model for the experimental roadway in the FD1041 fault zone was built and calculated by a numerical program based on the distinct element method. Stability conditions of the roadway, using several types of support methods, were calculated and compared. Calculation results indicated that pre-grouting provides favorable conditions for the stability of a roadway in a fault zone. Finally, an optimized support strategy was proposed and implemented in the experimental roadway. Monitored results demonstrated that the optimized support strategy is appropriate for this fault zone.

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