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Artículos de revistas sobre el tema "Lennard-jones mixtures"

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Autor: Grafiati
Publicado: 11 de marzo de 2023

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1

Tan, Ziming, Frank Van Swol y Keith E. Gubbins. "Lennard-Jones mixtures in cylindrical pores". Molecular Physics 62, n.º 5 (10 de diciembre de 1987): 1213–24. http://dx.doi.org/10.1080/00268978700102921.

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2

Schultz, Andrew J. y David A. Kofke. "Virial coefficients of Lennard-Jones mixtures". Journal of Chemical Physics 130, n.º 22 (14 de junio de 2009): 224104. http://dx.doi.org/10.1063/1.3148379.

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3

Vlot, Margot J., Hjalmar E. A. Huitema, Arnoud de Vooys y Jan P. van der Eerden. "Crystal structures of symmetric Lennard-Jones mixtures". Journal of Chemical Physics 107, n.º 11 (15 de septiembre de 1997): 4345–49. http://dx.doi.org/10.1063/1.474775.

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4

Vlot, Margot J. y Jan P. van der Eerden. "Symmetric Lennard-Jones mixtures in two dimensions". Journal of Chemical Physics 109, n.º 14 (8 de octubre de 1998): 6043–50. http://dx.doi.org/10.1063/1.477229.

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5

Canongia Lopes, José N. "Microphase separation in mixtures of Lennard-Jones particles". Physical Chemistry Chemical Physics 4, n.º 6 (12 de febrero de 2002): 949–54. http://dx.doi.org/10.1039/b108845a.

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6

Tang, Yiping y Benjamin C. Y. Lu. "Analytical equation of state for Lennard–Jones mixtures". Fluid Phase Equilibria 146, n.º 1-2 (mayo de 1998): 73–92. http://dx.doi.org/10.1016/s0378-3812(98)00210-6.

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7

Fernández, Julián R. y Peter Harrowell. "Ordered binary crystal phases of Lennard-Jones mixtures". Journal of Chemical Physics 120, n.º 19 (15 de mayo de 2004): 9222–32. http://dx.doi.org/10.1063/1.1689642.

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8

Valdes, L. C., F. Affouard, M. Descamps y J. Habasaki. "Mixing effects in glass-forming Lennard-Jones mixtures". Journal of Chemical Physics 130, n.º 15 (21 de abril de 2009): 154505. http://dx.doi.org/10.1063/1.3106759.

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9

Kofke, David A. y Eduardo D. Glandt. "Monte carlo simulation of continuous Lennard-Jones mixtures". Fluid Phase Equilibria 29 (octubre de 1986): 327–35. http://dx.doi.org/10.1016/0378-3812(86)85032-4.

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10

Miyano, Yoshimon. "Equation of state for Lennard-Jones fluid mixtures". Fluid Phase Equilibria 66, n.º 1-2 (septiembre de 1991): 125–41. http://dx.doi.org/10.1016/0378-3812(91)85051-u.

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11

Oh, Seung-Kyo. "Modified Lennard-Jones Potentials with a Reduced Temperature-Correction Parameter for Calculating Thermodynamic and Transport Properties: Noble Gases and Their Mixtures (He, Ne, Ar, Kr, and Xe)". Journal of Thermodynamics 2013 (15 de abril de 2013): 1–29. http://dx.doi.org/10.1155/2013/828620.

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The three-parameter Lennard-Jones (12-6) potential function is proposed to calculate thermodynamic property (second virial coefficient) and transport properties (viscosity, thermal conductivity, and diffusion coefficient) of noble gases (He, Ne, Ar, Kr, and Xe) and their mixtures at low density. Empirical modification is made by introducing a reduced temperature-correction parameter τ to the Lennard-Jones potential function for this purpose. Potential parameters (σ, ε, and τ) are determined individually for each species when the second virial coefficient and viscosity data are fitted together within the experimental uncertainties. Calculated thermodynamic and transport properties are compared with experimental data by using a single set of parameters. The present study yields parameter sets that have more physical significance than those of second virial coefficient methods and is more discriminative than the existing transport property methods in most cases of pure gases and of gas mixtures. In particular, the proposed model is proved with better results than those of the two-parameter Lennard-Jones (12-6) potential, Kihara Potential with group contribution concepts, and other existing methods.
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12

Dyer, Kippi, John Perkyns y B. Montgomery Pettitt. "Computationally useful bridge diagram series. III. Lennard-Jones mixtures". Journal of Chemical Physics 116, n.º 21 (junio de 2002): 9413–21. http://dx.doi.org/10.1063/1.1473661.

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13

Ben-Naim, Arieh y Raymond Mountain. "Pair correlation functions in mixtures of Lennard-Jones particles". Journal of Chemical Physics 128, n.º 21 (7 de junio de 2008): 214504. http://dx.doi.org/10.1063/1.2931940.

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14

Rouha, Michael y Ivo Nezbeda. "Non-Lorentz–Berthelot Lennard-Jones mixtures: A systematic study". Fluid Phase Equilibria 277, n.º 1 (marzo de 2009): 42–48. http://dx.doi.org/10.1016/j.fluid.2008.11.007.

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15

Hitchcock, Monica R. y Carol K. Hall. "Solid–liquid phase equilibrium for binary Lennard-Jones mixtures". Journal of Chemical Physics 110, n.º 23 (15 de junio de 1999): 11433–44. http://dx.doi.org/10.1063/1.479084.

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16

Malescio, G. "Demixing of Lennard-Jones mixtures: An integral-equation approach". Physical Review A 42, n.º 4 (1 de agosto de 1990): 2211–14. http://dx.doi.org/10.1103/physreva.42.2211.

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17

TANG, YIPING. "A SAFT model for associating Lennard-Jones chain mixtures". Molecular Physics 100, n.º 7 (10 de abril de 2002): 1033–47. http://dx.doi.org/10.1080/00268970110111805.

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18

Dagg, I. R., A. Anderson, M. C. Mooney, C. G. Joslin, W. Smith y L. A. A. Read. "Collision-induced far infrared absorption in gaseous chlorine and chlorine–argon mixtures". Canadian Journal of Physics 68, n.º 1 (1 de enero de 1990): 121–27. http://dx.doi.org/10.1139/p90-018.

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Collision-induced absorption is reported in Cl2 and Cl2–Ar gaseous mixtures at room temperature, in the spectral region below 120 cm−1. The results are analyzed according to existing theory, which incorporates estimates of the quadrupole and hexadecapole moments as well as relying on the accuracy of reported Lennard–Jones parameters. In addition, the spectral line shapes are compared with those calculated from information theory for which the theoretical expressions are given for multipole moments. The results for the mixtures are consistent with the generally accepted value of the quadrupole moment, 3.23(±.16) × 10−26 esu (3.23(+.16) Buckingham), and with a theoretical value of the hexadecapole moment, 31.4 × 10−42 esu. If these values of the moments are assumed, the Lennard–Jones parameters of Cl2, are estimated to be σ = 4.20 Å and ε/k = 307 K.
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19

Saielli, Giacomo y Katsuhiko Satoh. "A coarse-grained model of ionic liquid crystals: the effect of stoichiometry on the stability of the ionic nematic phase". Physical Chemistry Chemical Physics 21, n.º 36 (2019): 20327–37. http://dx.doi.org/10.1039/c9cp03296g.

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The thermal range of the ionic nematic phase is strongly influenced by the stoichiometric composition of the [GB]n[LJ]msalt in mixtures of Gay-Berne and Lennard-Jones charged-particles.
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20

Billes, Werner, Rupert Tscheliessnig y Johann Fischer. "Molecular simulation of adsorption from dilute solutions." Acta Biochimica Polonica 52, n.º 3 (4 de agosto de 2005): 685–89. http://dx.doi.org/10.18388/abp.2005_3431.

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Adsorption of biomolecules on surfaces is a perennial and general challenge relevant to many fields in biotechnology. A change of the Helmholtz free energy DeltaA takes place when a molecule becomes adsorbed out of a bulk solution. The purpose of our investigations is to explore routes for the calculation of DeltaA by molecular simulations. DeltaA can be obtained both by integration over the mean force on a molecule and via the local density. It turns out that the route via the potential of mean force prevails over the latter due to better consistency. In this work we present results for systems of 1-centre and 2-centre Lennard-Jones mixtures at a 9/3 Lennard-Jones wall.
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21

Sarman, Sten y Denis J. Evans. "Heat flow and mass diffusion in binary Lennard-Jones mixtures". Physical Review A 45, n.º 4 (1 de febrero de 1992): 2370–79. http://dx.doi.org/10.1103/physreva.45.2370.

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22

LOPES, J. N. CANONGIA. "Phase equilibra in binary Lennard-Jones mixtures: phase diagram simulation". Molecular Physics 96, n.º 11 (10 de junio de 1999): 1649–58. http://dx.doi.org/10.1080/00268979909483108.

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23

Oyen, Enno y Reinhard Hentschke. "Computer simulation of polymer networks: Swelling by binary Lennard-Jones mixtures". Journal of Chemical Physics 123, n.º 5 (agosto de 2005): 054902. http://dx.doi.org/10.1063/1.1979497.

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24

Meyer, N., J. F. Wax y H. Xu. "Viscosity of Lennard-Jones mixtures: A systematic study and empirical law". Journal of Chemical Physics 148, n.º 23 (21 de junio de 2018): 234506. http://dx.doi.org/10.1063/1.5034779.

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25

Rick, Steven W. y A. D. J. Haymet. "Density functional theory for the freezing of Lennard‐Jones binary mixtures". Journal of Chemical Physics 90, n.º 2 (15 de enero de 1989): 1188–99. http://dx.doi.org/10.1063/1.456175.

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26

Dyer, Kippi M., John S. Perkyns y B. Montgomery Pettitt. "Solubility Limits in Lennard-Jones Mixtures: Effects of Disparate Molecule Geometries". Journal of Physical Chemistry B 119, n.º 29 (19 de febrero de 2015): 9450–59. http://dx.doi.org/10.1021/jp512992n.

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27

Banerjee, Atreyee, Suman Chakrabarty y Sarika Maitra Bhattacharyya. "Interplay between crystallization and glass transition in binary Lennard-Jones mixtures". Journal of Chemical Physics 139, n.º 10 (14 de septiembre de 2013): 104501. http://dx.doi.org/10.1063/1.4820402.

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28

HENDERSON, DOUGLAS y STEFAN SOKOŁOWSKI. "Second-order Percus-Yevick theory for mixtures of Lennard-Jones fluids". Molecular Physics 90, n.º 1 (1 de enero de 1997): 85–90. http://dx.doi.org/10.1080/00268979709482589.

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29

Guzmán, Orlando y Juan J. de Pablo. "An effective-colloid pair potential for Lennard-Jones colloid–polymer mixtures". Journal of Chemical Physics 118, n.º 5 (febrero de 2003): 2392–97. http://dx.doi.org/10.1063/1.1533787.

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30

Coslovich, D. y G. Pastore. "Understanding fragility in supercooled Lennard-Jones mixtures. I. Locally preferred structures". Journal of Chemical Physics 127, n.º 12 (28 de septiembre de 2007): 124504. http://dx.doi.org/10.1063/1.2773716.

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31

Coslovich, D. y G. Pastore. "Understanding fragility in supercooled Lennard-Jones mixtures. II. Potential energy surface". Journal of Chemical Physics 127, n.º 12 (28 de septiembre de 2007): 124505. http://dx.doi.org/10.1063/1.2773720.

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32

Heyes, D. M. "Thermodynamic stability of soft-core Lennard-Jones fluids and their mixtures". Journal of Chemical Physics 132, n.º 6 (14 de febrero de 2010): 064504. http://dx.doi.org/10.1063/1.3319510.

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33

Ohji, Hiroyuki, Satoshi Morimoto, Ichiro Fujihara y Sachio Murakami. "Thermodynamic properties and structure of supercritical Stockmayer/Lennard-Jones fluid mixtures". Fluid Phase Equilibria 132, n.º 1-2 (mayo de 1997): 47–60. http://dx.doi.org/10.1016/s0378-3812(97)00036-8.

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34

Nakanishi, Koichiro. "Effect of pressure on the internal energy of Lennard-Jones mixtures". Physica B+C 139-140 (mayo de 1986): 148–50. http://dx.doi.org/10.1016/0378-4363(86)90545-0.

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35

Galbraith, Aysa L. y C. K. Hall. "Vapor–liquid phase equilibria for mixtures containing diatomic Lennard–Jones molecules". Fluid Phase Equilibria 241, n.º 1-2 (marzo de 2006): 175–85. http://dx.doi.org/10.1016/j.fluid.2005.12.026.

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36

Galbraith, Aysa L. y C. K. Hall. "Solid–liquid phase equilibria for mixtures containing diatomic Lennard–Jones molecules". Fluid Phase Equilibria 262, n.º 1-2 (diciembre de 2007): 1–13. http://dx.doi.org/10.1016/j.fluid.2007.07.064.

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37

Sarman, Sten y Denis J. Evans. "Heat flow and mass diffusion in binary Lennard-Jones mixtures. II". Physical Review A 46, n.º 4 (1 de agosto de 1992): 1960–66. http://dx.doi.org/10.1103/physreva.46.1960.

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38

HENDERSON, DOUGLAS y STEFAN SOKOLOWSKI. "Second-order Percus Yevick theory for mixtures of Lennard-Jones fluids". Molecular Physics 90, n.º 1 (enero de 1997): 85–90. http://dx.doi.org/10.1080/002689797172895.

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39

VON SOLMS, N. y Y. C. CHIEW. "Lennard-Jones chain mixtures: radial distribution functions from Monte Carlo simulation". Molecular Physics 97, n.º 9 (10 de noviembre de 1999): 997–1008. http://dx.doi.org/10.1080/00268979909482902.

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40

Von Solms, Y. C. Chiew, N. "Lennard-Jones chain mixtures: radial distribution functions from Monte Carlo simulation". Molecular Physics 97, n.º 9 (10 de noviembre de 1999): 997–1008. http://dx.doi.org/10.1080/002689799163091.

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41

Von Solms, N. "Lennard-Jones chain mixtures: variational theory and Monte Carlo simulation results". Molecular Physics 96, n.º 1 (enero de 1999): 15–29. http://dx.doi.org/10.1080/002689799165954.

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42

Borówko, M., R. Zagórski y A. Malijevský. "Computer simulation of the chemical potential of binary Lennard-Jones mixtures". Journal of Chemical Physics 112, n.º 5 (febrero de 2000): 2315–18. http://dx.doi.org/10.1063/1.480796.

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43

Wakayama, Shin-ichi, Mitsuo Koshi y Hiroyuki Matsui. "Equations of State for the Lennard–Jones Mixtures at High Temperatures". Bulletin of the Chemical Society of Japan 64, n.º 11 (noviembre de 1991): 3329–34. http://dx.doi.org/10.1246/bcsj.64.3329.

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44

Galata, Aikaterini A., Stefanos D. Anogiannakis y Doros N. Theodorou. "Thermodynamic analysis of Lennard-Jones binary mixtures using Kirkwood-Buff theory". Fluid Phase Equilibria 470 (agosto de 2018): 25–37. http://dx.doi.org/10.1016/j.fluid.2017.11.003.

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45

MOUNTAIN, RAYMOND D. "SIMULATIONS OF GLASS FORMING LIQUIDS: WHAT HAS BEEN LEARNED". International Journal of Modern Physics C 05, n.º 02 (abril de 1994): 247–49. http://dx.doi.org/10.1142/s0129183194000258.

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Molecular dynamics simulations of supercooled fluid mixtures of soft-spheres and of Lennard-Jones particles have revealed the existence of a kinetic transition that occurs above the glass transition temperature. This transition appears to be thermodynamic in origin. It is associated with a change in the local mobility of the particles. The basis for these conclusions is discussed.
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46

HAGHIGHI, BEHZAD, ALIREZA HASSANI DJAVANMARDI, MOHSEN NAJAFI y MOHAMMAD MEHDI PAPARI. "CALCULATION OF THE DIFFUSION COEFFICIENTS FOR MIXTURES OF NO WITH He, Ne, Ar AND Kr AT LOW DENSITY USING SEMI-EMPIRICAL INVERSION METHOD". Journal of Theoretical and Computational Chemistry 02, n.º 03 (septiembre de 2003): 371–83. http://dx.doi.org/10.1142/s0219633603000689.

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Diffusion coefficients for four equimolar binary gaseous mixtures of NO–noble gases are determined from the principle of corresponding states of viscosity by the inversion technique. The Lennard–Jones 12-6 (LJ 12-6) potential energy function is used as the initial model potential required by the technique. The interaction potential energies from the inversion procedure reproduce diffusion coefficients within 5%.
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47

Viet, Thieu Quang Quoc, Samy Khennache, Guillaume Galliero, Suresh Alapati, Phuoc The Nguyen y Hai Hoang. "Mass effect on viscosity of mixtures in entropy scaling framework: Application to Lennard-Jones mixtures". Fluid Phase Equilibria 558 (julio de 2022): 113459. http://dx.doi.org/10.1016/j.fluid.2022.113459.

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48

Shing, K. S. "Infinite‐dilution activity coefficients of quadrupolar Lennard‐Jones mixtures from computer simulation". Journal of Chemical Physics 85, n.º 8 (15 de octubre de 1986): 4633–37. http://dx.doi.org/10.1063/1.451759.

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49

Mooij, G. C. A. M., S. W. de Leeuw, C. P. Williams y B. Smit. "Free-energy computations for mixtures of Stockmayer and polarizable Lennard-Jones fluids". Molecular Physics 71, n.º 4 (noviembre de 1990): 909–11. http://dx.doi.org/10.1080/00268979000102211.

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50

Pérez-Pellitero, Javier, Philippe Ungerer, Gerassimos Orkoulas y Allan D. Mackie. "Critical point estimation of the Lennard-Jones pure fluid and binary mixtures". Journal of Chemical Physics 125, n.º 5 (7 de agosto de 2006): 054515. http://dx.doi.org/10.1063/1.2227027.

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