scholarly journals A reactive system for pedestrian mobility simulation

2021 ◽  
Vol 184 ◽  
pp. 469-475
Author(s):  
Mohamed Nahri ◽  
Azedine Boulmakoul ◽  
Lamia Karim ◽  
Ahmed Lbath
Keyword(s):  
Reactive System

MODEL OF EVOLUTIONOF FINITE-AMPLITUDE PERTUBATIONS IN A TWO-PHASE REACTIVE SYSTEM

2012 ◽  
Vol 43 (2) ◽  
pp. 109-122 ◽  
Author(s):  
O. V. Sharypov ◽  
I. S. Anufriev
Keyword(s):  
Finite Amplitude ◽  
Reactive System ◽  
Two Phase

Development of the ChIMES Force Field for Reactive Molecular Systems: Carbon Monoxide at Extreme Conditions

2019 ◽  
Author(s):  
Rebecca Lindsey ◽  
Nir Goldman ◽  
Laurence E. Fried ◽  
Sorin Bastea
Keyword(s):  
Carbon Monoxide ◽  
Molecular System ◽  
Interaction Model ◽  
System Size ◽  
Single Atom ◽  
Reactive System ◽  
Extreme Conditions ◽  
Ambient Conditions ◽  
Molecular Systems ◽  
Three Body

<p>The interatomic Chebyshev Interaction Model for Efficient Simulation (ChIMES) is based on linear combinations of Chebyshev polynomials describing explicit two- and three-body interactions. Recently, the ChIMES model has been developed and applied to a molten metallic system of a single atom type (carbon), as well as a non-reactive molecular system of two atom types at ambient conditions (water). Here, we continue application of ChIMES to increasingly complex problems through extension to a reactive system. Specifically, we develop a ChIMES model for carbon monoxide under extreme conditions, with built-in transferability to nearby state points. We demonstrate that the resulting model recovers much of the accuracy of DFT while exhibiting a 10<sup>4</sup>increase in efficiency, linear system size scalability and the ability to overcome the significant system size effects exhibited by DFT.</p>

Grand-Reaction Method for Simulations of Ionization Equilibria and Ion Partitioning in a Broad Range of pH and Ionic Strength

2019 ◽  
Author(s):  
Jonas Landsgesell ◽  
Oleg Rud ◽  
Pascal Hebbeker ◽  
Raju Lunkad ◽  
Peter Košovan ◽  
...  
Keyword(s):  
Mean Field ◽  
Coarse Grained ◽  
Reactive System ◽  
Acid Base ◽  
Buffer Solution ◽  
Reaction Method ◽  
Ionization Equilibria ◽  
Coarse Grained Simulations ◽  
Ph Range ◽  
Weak Polyelectrolytes

We introduce the grand-reaction method for coarse-grained simulations of acid-base equilibria in a system coupled to a reservoir at a given pH and concentration of added salt. It can be viewed as an extension of the constant-pH method and the reaction ensemble, combining explicit simulations of reactions within the system, and grand-canonical exchange of particles with the reservoir. Unlike the previously introduced methods, the grand-reaction method is applicable to acid-base equilibria in the whole pH range because it avoids known artifacts. However, the method is more general, and can be used for simulations of any reactive system coupled to a reservoir of a known composition. To demonstrate the advantages of the grand-reaction method, we simulated a model system: A solution of weak polyelectrolytes in equilibrium with a buffer solution. By carefully accounting for the exchange of all constituents, the method ensures that all chemical potentials are equal in the system and in the multi-component reservoir. Thus, the grand-reaction method is able to predict non-monotonic swelling of weak polyelectrolytes as a function of pH, that has been known from mean-field predictions and from experiments but has never been observed in coarse-grained simulations. Finally, we outline possible extensions and further generalizations of the method, and provide a set of guidelines to enable safe usage of the method by a broad community of users.<br><br>

Melt Modification and Microstructure Homogeneity of Solidified TiC-TiB2 Composites Prepared by Combustion Synthesis in Ultrahigh Gravity Field

2013 ◽  
Vol 833 ◽  
pp. 125-129
Author(s):  
Hao Zhang ◽  
Zhong Min Zhao ◽  
Long Zhang ◽  
Shuan Jie Wang
Keyword(s):  
Gravity Field ◽  
Combustion Synthesis ◽  
Stokes Flow ◽  
High Energy ◽  
Adiabatic Temperature ◽  
Full Density ◽  
Reactive System ◽  
Refined Microstructure ◽  
Ultrafine Grained ◽  
Ultrafine Grained Microstructure

By introducing (CrO3+Al) high-energy thermit into (Ti+B4C) system and designing adiabatic temperature of reactive system as 3000°C,3200°C, 3400°C, 3600°C and 3800°C respectively, a series of solidified TiC-TiB2were prepared by combustion synthesis in ultrahigh gravity field with the acceleration 2000 g. XRD, FESEM and EDS results showed that the solidified TiCTiB2were composed of a number of TiB2primary platelets, irregular TiC secondary grains, and a few of isolated Al2O3inclusions and Cr-based alloy. Because of the enhanced Stokes flow in mixed melt with the increased adiabatic temperature, Al2O3droplets were promoted to float up and separate from TiC-TiB2-Me liquid while constitutional distribution became more and more uniform in TiC-TiB2-Me liquid, resulting in not only the sharply-reduced Al2O3inclusions in the solidified ceramic but also the refined microstructure and the improved homogeneity in the ceramic, and ultrafine-grained microstructure with a average thickness of TiB2platelets smaller than 1μm began to appear in near-full-density ceramic as the adiabatic temperature exceeded 3600°C, so the densification, fracture toughness and flexural strength of the ceramic were enhanced with the increased adiabatic temperature of the reactive system.

Measurement of the thermodynamic properties for the reactive system ethylene glycol–acetic acid

2007 ◽  
Vol 258 (2) ◽  
pp. 115-124 ◽  
Author(s):  
Bastian Schmid ◽  
Michael Döker ◽  
Jürgen Gmehling
Keyword(s):  
Acetic Acid ◽  
Thermodynamic Properties ◽  
Ethylene Glycol ◽  
Reactive System

Influence of Agglomerate Size on the Properties of Al2O3-Al2Cu3 Multiphase Ceramic Coatings

2007 ◽  
Vol 336-338 ◽  
pp. 1791-1792
Author(s):  
Hai Ping Cui ◽  
Jun Yan ◽  
Shi Guo Du ◽  
Xin Kang Du
Keyword(s):  
Mechanical Properties ◽  
Size Range ◽  
Ceramic Coatings ◽  
Reactive System ◽  
Flame Spray ◽  
Agglomerate Size ◽  
Binding Strength

Al2O3-Al2Cu3 multiphase coatings were prepared on the surface of steel by reactive flame spray. The binding strength, microhardness and abrasion quality of the coatings were measured and analyzed. The influence of the agglomerate size on the properties of the coatings was emphatically studied to choose suitable size range for Al-CuO reactive system. The results showed that coatings prepared by using –150∼+250 meshes agglomerates exhibited good mechanical properties.

A STUDY OF THE INHIBITORY EFFECTS OF CHICK WHOLE EYE EXTRACT ON THE DEVELOPMENT OF THE LENS OF THE CHICK EMBRYO IN VITRO

1966 ◽  
Vol 44 (4) ◽  
pp. 661-676 ◽  
Author(s):  
Robert P. Thompson
Keyword(s):  
Chick Embryo ◽  
Nutrient Medium ◽  
Inhibitory Effect ◽  
Reactive System ◽  
Vesicle Formation ◽  
Inhibitory Effects ◽  
Muscle Extract ◽  
Lens Vesicle ◽  
And Control

To demonstrate the phenomenon of homologous inhibition by clearly interpretable results in a readily reactive system, experiments were carried out to study the effect of chick whole eye extract on the development of the vesicular lens of the chick embryo in vitro. The heads of embryos of 11 through 13 somites were explanted onto nutrient medium diluted with varying amounts of the extract, and cultured for 30 hours. A total of 35 embryos exposed to concentrations of 1:1, 1:2, and 1:4 (extract to medium) showed complete inhibition of lens vesicle formation. Of a total of 53 embryos on concentrations of 1:8, 1:16, 1:32, and 1:64, more than 50% showed inhibition of vesicle formation. The inhibitory effect disappeared at a concentration of 1:128. Control material exposed to some equivalent concentrations of nutrient medium – saline mixtures showed inhibition of vesicle formation in only 15% of 33 embryos. Of a total of 27 control embryos exposed to ventricular muscle extract, approximately one-third showed inhibition of vesicle formation at concentrations of 1:8 and 1:16, with the inhibitory effect disappearing at 1:32. The implications of this result are discussed. Other factors and control experiments are described and their value is assessed.

Time-dependent barrier passage of one-dimensional fractional damping reactive system

2018 ◽  
Vol 32 (26) ◽  
pp. 1850285
Author(s):  
Chun-Yang Wang ◽  
Zhao-Peng Sun ◽  
Ming Qing ◽  
Yu-Qing Xu
Keyword(s):  
Transmission Coefficient ◽  
Brownian Particle ◽  
Time Dependent ◽  
Reactive System ◽  
Damping Properties ◽  
Flux Method ◽  
Fractional Damping ◽  
One Dimensional ◽  
Reactive Process ◽  
Insight Into

The time-dependent barrier passage of a Brownian particle diffusing in the fractional damping environment is studied by using the reactive flux method. Characteristic quantities such as the rate constant and stationary transmission coefficient are computed for a thimbleful of insight into the barrier escaping dynamics. Results show that the barrier recrossing of the fractional damping reactive system is obviously weakened. And the nonmonotonic varying of the stationary transmission coefficient reveals a close dependence of the escaping process on the fractional damping properties. The time-dependent barrier passage of one-dimensional fractional damping reactive process is found very similar to the two-dimensional non-Ohmic case.

Stabilizing photo-sensitive colchicine through rebalancing electron distribution of the reactive tropolone ring

CrystEngComm ◽  
2021 ◽  
Vol 23 (1) ◽  
pp. 30-34
Author(s):  
Xiaoyu Ma ◽  
Bingqing Zhu ◽  
Zeen Yang ◽  
Yuhang Jiang ◽  
Xuefeng Mei
Keyword(s):  
Electron Distribution ◽  
Reactive System ◽  
System P

Photo-sensitive tropolone was stabilized by rebalancing the electron distribution of the reactive system.

Coupled Processes in a Fractured Reactive System

2018 ◽  
pp. 187-205 ◽  
Author(s):  
Jonathan Ajo‐Franklin ◽  
Marco Voltolini ◽  
Sergi Molins ◽  
Li Yang
Keyword(s):  
Coupled Processes ◽  
Reactive System
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