Molten salts

Structure, ionic transport and collective dynamics of molten alkali halides and superionic molten salts. Polarizable ionic models and dielectric properties.

1- Br diffusion in molten NaBr explored by coherent quasielastic neutron scattering
Demmel, F. ; Alcaraz, O. ; Trullas, J.
Physical Review E 93 042604 (2016)

2- The structure of molten CuCl: Reverse Monte Carlo modeling with high-energy X-ray diffraction data and molecular dynamics of a polarizable ion model
Alcaraz, O. ; Trullas, J. ; Tahara, S. ; Kawakita, Y. ; Takeda, S.
Journal of Chemical Physics 145 094503 (2016)

3- Single ion dynamics in molten sodium bromide
Alcaraz, O. ; Demmel, F. ; Trullas, J.
Journal of Chemical Physics 141 244508 (2014)

4- The structure of molten AgCl, AgI and their eutectic mixture as studied by molecular dynamics simulations of polarizable ion model potentials
Alcaraz, O. ; Bitrián, V. ; Trullas, J.
Journal of Chemical Physics 134 014505 (2011)

5- A polarizable ion model for the structure of molten CuI
Bitrián, V. ; Alcaraz, O. ; Trullas, J.
Journal of Chemical Physics 134 044501 (2011)

6- The longitudinal optic-like mode in molten alkali halides: A molecular dynamics approximation to inelastic x-ray scattering experiments
Alcaraz, O. ; Trullas, J.
Journal of Chemical Physics 132 054503 (2010)

7- Static dielectric properties of polarizable ion models: Molecular dynamics study of molten AgI and NaI
Bitrián, V. ; Alcaraz, O. ; Trullas, J.
Journal of Chemical Physics 130 234504 (2009)

8- Long-wavelength limit of the static structure factors for mixtures of two simple molten salts with a common ion and generalized Bhatia-Thornton formalism: Molecular dynamics study of molten mixture Ag(Br0.7I0.3)
Bitrián, V. ; Trullas, J. ; Silbert, M.
Physica B. Condensed matter 403 4249-4258 (2008)

9- Molecular dynamics study of polarization effects on AgI
Trullas, J. ; Bitrián, V.
Journal of Physical Chemistry B 112 1718-1728 (2008)

10- Polarization effects on the dielectric properties of molten AgI
Bitrián, V. ; Trullas, J.
Journal of Physics: Conference Series 98 042006 (2008)

11- A polarizable ion model for the structure of molten AgI
Bitrián, V. ; Trullas, J. ; Silbert, M.
Journal of Chemical Physics 126 021105 (2007)

12- On the structure of the molten mixture Ag(I0.3Br0.7)
Trullas, J. ; Bitrián, V. ; Kawakita, Y. ; Takeda, S. ; Enosaki, T. ; Silbert, M.
Journal of non-crystalline solids 353 2993-2996 (2007)

13- Molecular dynamics study of polarizable point dipole models for molten sodium iodide
Alcaraz, O. ; Bitrián, V. ; Trullas, J.
Journal of Chemical Physics 127 154508 (2007)

14- Molecular dynamics study of the incoherent and coherent contributions to the total dynamic structure factor of molten NaI
Alcaraz, O. ; Trullas, J.
Journal of Molecular Liquids 136 227-235 (2007)

15- Molecular dynamics study of polarizable ion models for molten AgBr
Bitrián, V. ; Trullas, J.
Journal of Physical Chemistry B 110 7490-7499 (2006)

16- Neutron diffraction data and molecular dynamics simulations of the molten mixture Ag(Br0.7I0.3)
Bitrián, V. ; Silbert, M. ; Trullas, J. ; Enosaki, T. ; Kawakita, Y. ; Takeda, S.
Journal of Chemical Physics 125 184510 (2006)

17- Structure and dynamics of molten AgCl: the inclusion of induced polarization
Trullas, J. ; Alcaraz, O. ; Gonzalez, L. ; Silbert, M.
Journal of Physical Chemistry B 107 282-290 (2003)

18- Molecular dynamics simulation of collective motions in binary liquids
Anento, N. ; Padro, J. ; Alcaraz, O. ; Trullas, J.
Molecular simulation 29 373-384 (2003)

19- The structure of molten AgCl revisited
Trullas, J. ; Alcaraz, O. ; Silbert, M.
Journal of non-crystalline solids 312-314 438-442 (2002)

20- The bridge functions of molten salts
Tasseven, Ç. ; Gonzalez, L. ; Silbert, M. ; Alcaraz, O. ; Trullas, J.
Journal of Chemical Physics 115 4676-4680 (2001)

21- Space-dependent self-diffusion processes in molten copper halides: a molecular dynamics study
Alcaraz, O. ; Trullas, J.
Journal of Chemical Physics 115 7071-7075 (2001)

22- Velocity cross-correlations in Lennard Jones and soft-sphere fluids: a molecular dynamics simulation study
Verdaguer, A. ; Padro, J. ; Trullas, J.
Journal of Molecular Liquids 85 23-32 (2000)

23- Mass and size dependence of single ion dynamics in molten monohalides
Alcaraz, O. ; Trullas, J.
Journal of Chemical Physics 113 10635-10641 (2000)

24- Integral equations calculations and computer simulations of the static structure and ionic transport in molten nickel halides
Tasseven, C. ; Alcaraz, O. ; Trullas, J. ; Silbert, M.
High temperature materials and processes 17 163-176 (1998)

25- Molecular dynamics study of the velocity cross-correlations in liquids
Verdaguer, A. ; Padro, J. ; Trullas, J.
Journal of Chemical Physics 109 228-234 (1998)

26- Integral equation calculations and computer simulations of the static structure and ionic transport in molten thallium halides
Tasseven, Ç. ; Alcaraz, O. ; Trullas, J. ; Silbert, M. ; Giro, A.
Journal of Physics: Condensed Matter 9 11061-11075 (1997)

27- Integral equation calculations and computer simulation of the static structure and ionic transport in molten tholtium halides
Tasseven, Ç. ; Alcaraz, O. ; Trullas, J. ; Silbert, M. ; Giro, A.
Journal of Physics: Condensed Matter 9 11061-11075 (1997)

28- Static structure and ionic transport in molten AgBr and AgCl
Tasseven, Ç. ; Trullas, J. ; Alcaraz, O. ; Silbert, M. ; Giro, A.
Journal of Chemical Physics 106 7286-7294 (1997)

29- Diffusive transport properties in monovalent and divalent metal-ion halide melts: a computer simulation study
Trullas, J. ; Padro, J.
Physical Review B 55 12210-12217 (1997)

30- Static structure and ionic transport in molten
Tasseven, Ç. ; Trullas, J. ; Silbert, M. ; Giro, A.
Journal of Chemical Physics 106 7286-7296 (1997)

31- The static dielectric function of molten copper halides
Tasseven, G. ; Silbert, M. ; Trullas, J.
Journal of Physics: Condensed Matter 7 8877-8881 (1995)

32- Self and cross velocity correlation functions and diffusion coefficients in liquids: a molecular dynamics study of binari mixtures of self spheres
Trullas, J. ; Padro, J.
Physical Review E 50 1162-1170 (1994)

33- Charge effects in the structure of an almost-ionic solid: molecular-dynamics studies
Trullas, J. ; Giro, A. ; Fontanet, R. ; Silbert, M.
Physical Review B 50 16279-16286 (1994)

34- Diffusion in multicomponent liquids: a new set of collective velocity correlation funcions and difusion coefficients
Trullas, J. ; Padro, J.
Journal of Chemical Physics 99 3983-3989 (1993)

35- Continuous pressure-induced structural transition in the noble-metal halide melts
Silbert, M. ; Giro, A. ; Trullas, J.
Physical Review B 46 14886-14888 (1992)

36- Continuous pressure-induced structural transition in noble metal halide melts
Giro, A. ; Trullas, J.
Physical Review B 46 1486-1488 (1992)

37- Charge ordering and size effects in the sodium chloride and copper chloride me
Trullas, J. ; Giro, A.
Physica A: statistical mechanics and its applications 171 384-402 (1991)

38- Langevin dynamics study of nacl electrolite solutions at different concentrati
Trullas, J. ; Giro, A.
Journal de chimie physique et de physico-chimie biologique 93 5177-5181 (1990)

39- Molecular dynamics of the structure and transport properties of amorphous agi
Trullas, J. ; Giro, A.
Journal of non-crystalline solids 0 635-637 (1990)

40- Potentials and correlation functions for the copper halide and silver iodide melts. II. Time correlation functions and ionic transport properties
Trullas, J. ; Giro, A.
Journal of Physics: Condensed Matter 2 6643-6650 (1990)

41- Potentials and correlation functions for the copper halide and silver iodide melts. I. Static correlations
Stafford, A. ; Silbert, M. ; Trullas, J. ; Giro, A.
Journal of Physics: Condensed Matter 2 6631-6641 (1990)