Thermodynamic and Structural Properties of Molten CsCl as Obtained by Computer Simulation

1976 ◽  
Vol 31 (6) ◽  
pp. 615-618 ◽  
Author(s):  
Chiara Margheritis ◽  
Cesare Sinistri ◽  
Giorgio Flor
Keyword(s):  
Computer Simulation ◽  
Monte Carlo ◽  
Liquid Phase ◽  
Structural Properties ◽  
Constant Pressure ◽  
Polarization Energy ◽  
Pair Potentials ◽  
Different Temperatures ◽  
Experimental Values ◽  
Good Agreement

CsCl was computer simulated using the Monte Carlo (MC) method on the basis of interionic pair potentials. Calculations were carried out at constant pressure (1 atm) and at different temperatures covering the liquid phase. The thermodynamic and structural properties thus obtained were in good agreement with the corresponding experimental values when available.A discussion of these properties in relation to those of CsBr and Csl was also carried out. Finally the polarization energy of CsCl along with those of CsBr and Csl, was compared with the results that can be obtained using simpler models recently proposed

Atomistic Simulation for the Site Preference of Tb3(Fe28-XCoX)V1.0 Compounds

2012 ◽  
Vol 535-537 ◽  
pp. 1015-1018
Author(s):  
Jing Sun ◽  
Shuo Huang ◽  
Jiang Shen ◽  
Ping Qian
Keyword(s):  
Rare Earth ◽  
Structural Properties ◽  
Atomistic Simulation ◽  
Experimental Results ◽  
Inversion Method ◽  
Site Preference ◽  
Lattice Constants ◽  
Pair Potentials ◽  
Experimental Values ◽  
Good Agreement

The effect of cobalt on the structural properties of intermetallic Tb3(Fe28-xCox)V1.0with Nd3(Fe,Ti)29structure has been studied by using interatomic pair potentials obtained through the lattice inversion method. Calculated results show that the order of site preference of cobalt is 8j(Fe8), 4e(Fe11) and 2c(Fe1) which is in good agreement with experimental results. And the calculated lattice constants coincide quite well with experimental values. All these prove the effectiveness of interatomic pair potentials obtained through the lattice inversion method in the description of rare-earth materials.

Monte Carlo Calculations on Molten Silver Bromide

1978 ◽  
Vol 33 (1) ◽  
pp. 38-41
Author(s):  
Chiara Margheritis ◽  
Cesare Sinistri
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Silver Bromide ◽  
Crystal Data ◽  
Monte Carlo Calculations ◽  
Pair Potentials ◽  
The Monte Carlo Method ◽  
Repulsive Potentials ◽  
Different Temperatures ◽  
Experimental Values

Using crystal data in the range 20-300 °C, the AgBr interionic pair potentials were calculated. By means of these potentials the melt was computer simulated with the Monte Carlo method at three different temperatures (694, 1000 and 1778 K). The system thus obtained is relaxed and it behaves as if an important cohesive force, like the homopolar one, would be lacking.It was empirically proved that if the interionic repulsive potentials are reduced by about 40% the experimental values of the density and of the internal energy are reproduced.

Interionic Potentials and MC Simulations of Molten AgCl

1988 ◽  
Vol 43 (8-9) ◽  
pp. 751-754 ◽  
Author(s):  
C. Margheritis ◽  
C. Sinistri
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Solid Phase ◽  
Energy Effect ◽  
Polarization Energy ◽  
Pair Potentials

Abstract Monte Carlo simulations on molten AgCl were carried out in order to test the applicability of the interionic potentials recently proposed for this salt in the solid phase. None of the literature potentials can be used as such: in all cases pairs of like ions reach too short distances of approach causing the collapse of the system. It was proved that, in order to obtain equilibration of the system, the pair potentials of like ions must be recalculated.On the basis of these modified potentials, MC simulations of molten AgCl were carried out at 728 (m.p.), 1000 and 1500 K. The polarization energy effect was also analyzed with the use of a soft ion model.

scholarly journals Theoretical Evaluation of Ultrasonic Velocities of Binary Liquid Mixtures of 1-Bromopropane in Chlorobenzene at 303.15, 308.15, 313.15 and 318.15 K

2014 ◽  
Vol 30 ◽  
pp. 9-17
Author(s):  
Ch. Praveen Babu ◽  
G. Pavan Kumar ◽  
B. Nagarjun ◽  
K. Samatha
Keyword(s):  
Intermolecular Interactions ◽  
Theoretical Models ◽  
Liquid Mixtures ◽  
Binary Liquid Mixtures ◽  
Ultrasonic Velocities ◽  
Theoretical Evaluation ◽  
Binary Liquid ◽  
Different Temperatures ◽  
Experimental Values ◽  
Good Agreement

Theoretical velocities of binary liquid mixtures of 1-bromopropane with chlorobenzene at 2 MHz and four different temperatures 303.15, 308.15, 313.15 and 318.15 K, have been evaluated as a function of concentration and temperature. The experimental values are compared with theoretical models of liquid mixtures such as Nomoto, Van Dael-Vangeel, Impedance Relation, Rao’s Specific Velocity Method, Junjie’s relations and Free Length Theory. In the chosen system there is a good agreement between experimental and theoretical values calculated by Nomoto’s theory. The deviation in the variation of U2exp/U2imx from unity has also been evaluated for explaining the non ideality in the mixtures. The results are explained in terms of intermolecular interactions occurring in these binary liquid mixtures.

Modeling Gel Break-Time in Gravel Pack Fluids as a Function of Breaker and Activator Concentrations with Temperature

2011 ◽  
Vol 367 ◽  
pp. 439-448
Author(s):  
U.U. Akonye ◽  
Ogbonna F. Joel
Keyword(s):  
Experimental Data ◽  
Microsoft Excel ◽  
The Past ◽  
Time Prediction ◽  
Different Temperatures ◽  
Break Time ◽  
Experimental Values ◽  
Gravel Pack ◽  
Design And Testing ◽  
Good Agreement

Break time results carried out for 60Ibs/Mgal linear gel at different breaker and activator concentrations with temperatures for gravel pack jobs done in the past was used in this study. Temperature range investigated was from 180oF to 215oF. A mathematical model was developed for break time prediction as a function of temperature and breaker/activator concentrations. The model was regressed with experimental data using the regression tool in Microsoft Excel. Results of the model prediction were validated with experimental data. The model break time predicted showed good agreement with experimental values with less than 2% deviation. The model equation developed will help predict the break time at the various breaker and activator concentrations at different temperatures. This will help in saving time associated with the rigour in actual laboratory experimental design and testing. This will no doubt improve operational efficiency and service quality delivery.

scholarly journals Experimental and Theoretical Evaluation of Ultrasonic Velocities of Binary Liquid Mixtures of Anisaldehyde and Toluene at Different Temperatures

2011 ◽  
Vol 8 (3) ◽  
pp. 977-981
Author(s):  
CH. Srinivasu ◽  
K. Narendra ◽  
CH. Kalpana
Keyword(s):  
Ultrasonic Velocity ◽  
Theoretical Models ◽  
Liquid Mixtures ◽  
Binary Liquid Mixtures ◽  
Ultrasonic Velocities ◽  
Theoretical Evaluation ◽  
Binary Liquid ◽  
Different Temperatures ◽  
Experimental Values ◽  
Good Agreement

Theoretical velocities of binary liquid mixtures of anisaldehyde with toluene at 303.15, 308.15, 313.15 and 318.15 K have been evaluated by using theoretical models of liquid mixtures such as Nomoto, Van Dael-Vangeel, Schaff’s collision factor theory and Junjie’s relations. Density and ultrasonic velocity of these mixtures have also been measured as a function of concentration and temperature and the experimental values are compared with the theoretical values. A good agreement has been found between experimental and Nomoto’s theoretical ultrasonic velocities. The results are explained in terms of intermolecular interactions occurring in these binary liquid mixtures.

scholarly journals Solubility Enhancement of Betamethasone, Meloxicam and Piroxicam by Use of Choline-Based Deep Eutectic Solvents

2020 ◽  
Vol 27 (1) ◽  
pp. 86-101
Author(s):  
Salva Golgoun ◽  
Masumeh Mokhtarpour ◽  
Hemayat Shekaari
Keyword(s):  
Choline Chloride ◽  
Aqueous Solubility ◽  
Weight Fraction ◽  
Deep Eutectic Solvents ◽  
Molar Ratios ◽  
New Class ◽  
Different Temperatures ◽  
Calculated Solubility ◽  
Experimental Values ◽  
Good Agreement

Background: The low aqueous solubility of three important drugs (betamethasone (BETA), meloxicam (MEL) and piroxicam (PIR)) have been increased by use of deep eutectic solvents (DESs) based choline chloride/urea (ChCl/U), choline chloride/ethylene glycol (ChCl/EG) and choline chloride/glycerol (ChCl/G) as new class of solvents at T = (298.15 to 313.15) K. Methods: DESs were prepared by combination of the ChCl/EG, U and G with the molar ratios: 1:2. The solubility of drugs in the aqueous DESs solutions was measured at different temperatures with shake flask method. Results: The solubility of the investigated drugs increased with increasing the weight fraction of DESs. The solubility data were correlated by e-NRTL and Wilson models. Also, the thermodynamic functions, Gibbs energy, enthalpy, and entropy of dissolution were calculated. Conclusion: At the same composition of co-solvents and temperature, the BETA, PIR and MEL solubility was highest in (ChCl/U + water), (ChCl/U + water) and (ChCl/EG + water) respectively. The calculated solubility based on these models was in good agreement with the experimental values. In addition, the results show that, the main contribution for drugs solubility in the aqueous DES solutions is the enthalpy.

Pb-free solders: Predicting of some physicochemical properties of Ag–Cu–Sn material at different temperatures

2016 ◽  
Vol 15 (07) ◽  
pp. 1650062 ◽  
Author(s):  
Rachida M’chaar ◽  
Mouloud El Moudane ◽  
Abdelaziz Sabbar ◽  
Ahmed Ghanimi
Keyword(s):  
Surface Tension ◽  
Physicochemical Properties ◽  
Molar Volume ◽  
The Other ◽  
Ternary Alloys ◽  
Other Hand ◽  
Different Temperatures ◽  
Experimental Values ◽  
Increasing Temperature ◽  
Good Agreement

In this paper, the surface tension, molar volume and density of liquid Ag–Cu–Sn alloys have been calculated using Kohler, Muggianu, Toop, and Hillert models. In addition, the surface tension and viscosity of the Ag–Cu–Sn ternary alloys at different temperatures have been predicted on the basis of Guggenheim and Seetharaman–Sichen equations, respectively. The results show that density and viscosity decrease with increasing tin and increasing temperature for the all studied models. While the surface tension shows a different tendency, especially for the Kohler and Muggianu symmetric models. On the other hand, the molar volume increases with increase of temperature and tin compositions. The calculated values of surface tension and density of Ag–Cu–Sn alloys are compared with the available experimental values and a good agreement was observed.

SIMULATION OF ELECTRON SWARM PARAMETERS IN AIR

2006 ◽  
Vol 20 (10) ◽  
pp. 1233-1242 ◽  
Author(s):  
A. SETTAOUTI ◽  
L. SETTAOUTI
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Electric Field ◽  
Cross Sections ◽  
Uniform Electric Field ◽  
Number Density ◽  
Gas Molecules ◽  
Experimental Values ◽  
Background Gas ◽  
Good Agreement

The electron transport of air in a uniform electric field is investigated by a Monte–Carlo simulation. The simulation results obtained are compared with the available data in the literature. The result of Monte–Carlo simulation shows that electron molecule collision cross sections adopted in the simulation result in good agreement with the experimental values over the range of E/N investigated (E is the electric field and N is the gas number density of background gas molecules).

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