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Journal articles on the topic 'Lennard-jones mixtures'

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Published: 11 March 2023

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1

Tan, Ziming, Frank Van Swol, and Keith E. Gubbins. "Lennard-Jones mixtures in cylindrical pores." Molecular Physics 62, no. 5 (December 10, 1987): 1213–24. http://dx.doi.org/10.1080/00268978700102921.

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2

Schultz, Andrew J., and David A. Kofke. "Virial coefficients of Lennard-Jones mixtures." Journal of Chemical Physics 130, no. 22 (June 14, 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, and Jan P. van der Eerden. "Crystal structures of symmetric Lennard-Jones mixtures." Journal of Chemical Physics 107, no. 11 (September 15, 1997): 4345–49. http://dx.doi.org/10.1063/1.474775.

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4

Vlot, Margot J., and Jan P. van der Eerden. "Symmetric Lennard-Jones mixtures in two dimensions." Journal of Chemical Physics 109, no. 14 (October 8, 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, no. 6 (February 12, 2002): 949–54. http://dx.doi.org/10.1039/b108845a.

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6

Tang, Yiping, and Benjamin C. Y. Lu. "Analytical equation of state for Lennard–Jones mixtures." Fluid Phase Equilibria 146, no. 1-2 (May 1998): 73–92. http://dx.doi.org/10.1016/s0378-3812(98)00210-6.

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7

Fernández, Julián R., and Peter Harrowell. "Ordered binary crystal phases of Lennard-Jones mixtures." Journal of Chemical Physics 120, no. 19 (May 15, 2004): 9222–32. http://dx.doi.org/10.1063/1.1689642.

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8

Valdes, L. C., F. Affouard, M. Descamps, and J. Habasaki. "Mixing effects in glass-forming Lennard-Jones mixtures." Journal of Chemical Physics 130, no. 15 (April 21, 2009): 154505. http://dx.doi.org/10.1063/1.3106759.

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9

Kofke, David A., and Eduardo D. Glandt. "Monte carlo simulation of continuous Lennard-Jones mixtures." Fluid Phase Equilibria 29 (October 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, no. 1-2 (September 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 (April 15, 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, and B. Montgomery Pettitt. "Computationally useful bridge diagram series. III. Lennard-Jones mixtures." Journal of Chemical Physics 116, no. 21 (June 2002): 9413–21. http://dx.doi.org/10.1063/1.1473661.

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13

Ben-Naim, Arieh, and Raymond Mountain. "Pair correlation functions in mixtures of Lennard-Jones particles." Journal of Chemical Physics 128, no. 21 (June 7, 2008): 214504. http://dx.doi.org/10.1063/1.2931940.

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14

Rouha, Michael, and Ivo Nezbeda. "Non-Lorentz–Berthelot Lennard-Jones mixtures: A systematic study." Fluid Phase Equilibria 277, no. 1 (March 2009): 42–48. http://dx.doi.org/10.1016/j.fluid.2008.11.007.

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15

Hitchcock, Monica R., and Carol K. Hall. "Solid–liquid phase equilibrium for binary Lennard-Jones mixtures." Journal of Chemical Physics 110, no. 23 (June 15, 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, no. 4 (August 1, 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, no. 7 (April 10, 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, and L. A. A. Read. "Collision-induced far infrared absorption in gaseous chlorine and chlorine–argon mixtures." Canadian Journal of Physics 68, no. 1 (January 1, 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, and 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, no. 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, and Johann Fischer. "Molecular simulation of adsorption from dilute solutions." Acta Biochimica Polonica 52, no. 3 (August 4, 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, and Denis J. Evans. "Heat flow and mass diffusion in binary Lennard-Jones mixtures." Physical Review A 45, no. 4 (February 1, 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, no. 11 (June 10, 1999): 1649–58. http://dx.doi.org/10.1080/00268979909483108.

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23

Oyen, Enno, and Reinhard Hentschke. "Computer simulation of polymer networks: Swelling by binary Lennard-Jones mixtures." Journal of Chemical Physics 123, no. 5 (August 2005): 054902. http://dx.doi.org/10.1063/1.1979497.

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24

Meyer, N., J. F. Wax, and H. Xu. "Viscosity of Lennard-Jones mixtures: A systematic study and empirical law." Journal of Chemical Physics 148, no. 23 (June 21, 2018): 234506. http://dx.doi.org/10.1063/1.5034779.

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25

Rick, Steven W., and A. D. J. Haymet. "Density functional theory for the freezing of Lennard‐Jones binary mixtures." Journal of Chemical Physics 90, no. 2 (January 15, 1989): 1188–99. http://dx.doi.org/10.1063/1.456175.

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26

Dyer, Kippi M., John S. Perkyns, and B. Montgomery Pettitt. "Solubility Limits in Lennard-Jones Mixtures: Effects of Disparate Molecule Geometries." Journal of Physical Chemistry B 119, no. 29 (February 19, 2015): 9450–59. http://dx.doi.org/10.1021/jp512992n.

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27

Banerjee, Atreyee, Suman Chakrabarty, and Sarika Maitra Bhattacharyya. "Interplay between crystallization and glass transition in binary Lennard-Jones mixtures." Journal of Chemical Physics 139, no. 10 (September 14, 2013): 104501. http://dx.doi.org/10.1063/1.4820402.

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28

HENDERSON, DOUGLAS, and STEFAN SOKOŁOWSKI. "Second-order Percus-Yevick theory for mixtures of Lennard-Jones fluids." Molecular Physics 90, no. 1 (January 1, 1997): 85–90. http://dx.doi.org/10.1080/00268979709482589.

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29

Guzmán, Orlando, and Juan J. de Pablo. "An effective-colloid pair potential for Lennard-Jones colloid–polymer mixtures." Journal of Chemical Physics 118, no. 5 (February 2003): 2392–97. http://dx.doi.org/10.1063/1.1533787.

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30

Coslovich, D., and G. Pastore. "Understanding fragility in supercooled Lennard-Jones mixtures. I. Locally preferred structures." Journal of Chemical Physics 127, no. 12 (September 28, 2007): 124504. http://dx.doi.org/10.1063/1.2773716.

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31

Coslovich, D., and G. Pastore. "Understanding fragility in supercooled Lennard-Jones mixtures. II. Potential energy surface." Journal of Chemical Physics 127, no. 12 (September 28, 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, no. 6 (February 14, 2010): 064504. http://dx.doi.org/10.1063/1.3319510.

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33

Ohji, Hiroyuki, Satoshi Morimoto, Ichiro Fujihara, and Sachio Murakami. "Thermodynamic properties and structure of supercritical Stockmayer/Lennard-Jones fluid mixtures." Fluid Phase Equilibria 132, no. 1-2 (May 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 (May 1986): 148–50. http://dx.doi.org/10.1016/0378-4363(86)90545-0.

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35

Galbraith, Aysa L., and C. K. Hall. "Vapor–liquid phase equilibria for mixtures containing diatomic Lennard–Jones molecules." Fluid Phase Equilibria 241, no. 1-2 (March 2006): 175–85. http://dx.doi.org/10.1016/j.fluid.2005.12.026.

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36

Galbraith, Aysa L., and C. K. Hall. "Solid–liquid phase equilibria for mixtures containing diatomic Lennard–Jones molecules." Fluid Phase Equilibria 262, no. 1-2 (December 2007): 1–13. http://dx.doi.org/10.1016/j.fluid.2007.07.064.

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37

Sarman, Sten, and Denis J. Evans. "Heat flow and mass diffusion in binary Lennard-Jones mixtures. II." Physical Review A 46, no. 4 (August 1, 1992): 1960–66. http://dx.doi.org/10.1103/physreva.46.1960.

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38

HENDERSON, DOUGLAS, and STEFAN SOKOLOWSKI. "Second-order Percus Yevick theory for mixtures of Lennard-Jones fluids." Molecular Physics 90, no. 1 (January 1997): 85–90. http://dx.doi.org/10.1080/002689797172895.

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39

VON SOLMS, N., and Y. C. CHIEW. "Lennard-Jones chain mixtures: radial distribution functions from Monte Carlo simulation." Molecular Physics 97, no. 9 (November 10, 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, no. 9 (November 10, 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, no. 1 (January 1999): 15–29. http://dx.doi.org/10.1080/002689799165954.

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42

Borówko, M., R. Zagórski, and A. Malijevský. "Computer simulation of the chemical potential of binary Lennard-Jones mixtures." Journal of Chemical Physics 112, no. 5 (February 2000): 2315–18. http://dx.doi.org/10.1063/1.480796.

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43

Wakayama, Shin-ichi, Mitsuo Koshi, and Hiroyuki Matsui. "Equations of State for the Lennard–Jones Mixtures at High Temperatures." Bulletin of the Chemical Society of Japan 64, no. 11 (November 1991): 3329–34. http://dx.doi.org/10.1246/bcsj.64.3329.

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44

Galata, Aikaterini A., Stefanos D. Anogiannakis, and Doros N. Theodorou. "Thermodynamic analysis of Lennard-Jones binary mixtures using Kirkwood-Buff theory." Fluid Phase Equilibria 470 (August 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, no. 02 (April 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, and 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, no. 03 (September 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, and Hai Hoang. "Mass effect on viscosity of mixtures in entropy scaling framework: Application to Lennard-Jones mixtures." Fluid Phase Equilibria 558 (July 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, no. 8 (October 15, 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, and B. Smit. "Free-energy computations for mixtures of Stockmayer and polarizable Lennard-Jones fluids." Molecular Physics 71, no. 4 (November 1990): 909–11. http://dx.doi.org/10.1080/00268979000102211.

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50

Pérez-Pellitero, Javier, Philippe Ungerer, Gerassimos Orkoulas, and Allan D. Mackie. "Critical point estimation of the Lennard-Jones pure fluid and binary mixtures." Journal of Chemical Physics 125, no. 5 (August 7, 2006): 054515. http://dx.doi.org/10.1063/1.2227027.

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