Publications of András Baranyai

List of journal papers

1.A.Baranyai, I.Ruff & R.L.McGreevy:

Monte Carlo simulation of the complete set of molten alkali halides

a. J.Phys.C,19, 453 (1986)

b. Magy.Kém.Foly.,92, 351 (1986) in Hungarian

2.R.L.McGreevy, A.Baranyai & I.Ruff:

A less arbitrary determination of coordination numbers in disordered systems

a. Phys.Chem.Liquids,16, 47 (1986)

b. Magy.Kém.Foly.,92,416 (1986) in Hungarian

3. A.Baranyai , I.Ruff:

Statistical geometry of molten alkali halides

a. J.Chem.Phys.,85, 365 (1986)

b. Magy.Kém.Foly.,93,33 (1987) in Hungarian

4. I.Ruff, A.Baranyai, G.Pálinkás & K.Heinzinger:

Grand canonical Monte Carlo simulation of liquid argon

J.Chem.Phys.,85, 2169 (1986)

5. A.Baranyai ,A. Geiger, P.R. Gartrell-Mills, K. Heinzinger,

R.L. McGreevy, G.Pálinkás &I.Ruff:

Invariants of spherical harmonics as order parameters in liquids

JCS Faraday Trans. II,83, 135 (1987)

6. A.Baranyai , I.Ruff:

A neklace of pearls as a one-dimensional fluid

J.Chem.Education,65, 400 (1988)

7. A.Baranyai , I.Ruff:

An exact combinatorial treatment of the one-dimensional hard-core fluid model

Acta Phys.Hung.,64, 67 (1988)

8.R.L.McGreevy, A.Baranyai & I.Ruff:

Reference sets of invariants of spherical harmonics for clusters of various geometries

Acta Chim.Hung.,125, 717 (1988)

9.L.Pusztai, A.Baranyai & I.Ruff:

Vacancies in molten salts: a characteristic feature of the structure

J.Phys.C,21, 3687 (1988)

10.A.Baranyai, L.Pusztai & I.Ruff:

Invariants of spherical harmonics as order parameters in liquids:

comparison of the structure of a molten and glassy alkali halide

Electrochimica Acta,33, 1229 (1988)

11.I.Ruff, A.Baranyai & O.A.Pizio:

Modelling a molten superionic conductor in the mean spherical approximation

Chem.Phys.Letters,150, 958 (1988)

12. O.A.Pizio, I.A. Protsikevich, M.F. Holovko,

I.Ruff & A.Baranyai:

Application of an iterative procedure for calculating optimized

group expansions for the model of charged hard spheres

ITF preprint,Kiev (1988), in Russian

13.I.Ruff, A.Baranyai, E.Spohr & K.Heinzinger:

Isothermal-isobaric molecular dynamics simulation of

polymorphyc phase transitions in alkali halides

J.Chem.Phys.,91, 3148 (1989)

14.I.Ruff, A.Baranyai, E.Spohr & K.Heinzinger:

Isothermal-isobaric molecular dynamics simulation of

polymorphyc phase transitions in alkali halides

J.Non-Cryst.Solids,117/118, 597 (1990)

15.A.Baranyai, D.J. Evans:

Direct entropy calculation from computer simulation of liquids

Phys.Rev.A, 40, 3817 (1989)

16.A.Baranyai, D.J. Evans:

Direct entropy calculation from computer simulation of liquids

J.Non-Cryst.Solids, 117/118, 593 (1990)

17.A.Baranyai, D.J. Evans:

New algorithm for constrained molecular dynamics simulation

of liquid benzene and naphtalene

Molec.Phys, 70, 53 (1990)

18.A.Baranyai, D.J. Evans:

The three-particle contribution to the configurational entropy of simple fluids

Phys.Rev.A, 42, 849 (1990)

19.A.Baranyai, D.J. Evans:

On the entropy of the hard sphere fluid

Z. Naturforsch., 40a, 27 (1991)

20.A.Baranyai, D.J. Evans:

NEMD investigation of the rheology of oblate molecules -

shear flow in liquid benzene

Molec.Phys., 71, 835 (1990)

21.A.Baranyai, D.J. Evans:

Calculation of equilibrium entropy differences from

nonequilibrium molecular dynamics simulation

Molec.Phys., 72, 229 (1991)

22.D.J. Evans, A.Baranyai:

A possible variational principle for steady states far from equilibrium

Phys.Rev.Letters, 67, 2597 (1991)

23.A.Baranyai, D.J. Evans:

Comments on thermodynamic integration methods for the determination of

nonequilibrium entropy

Molec.Phys., 74, 353 (1991)

24.A.Baranyai, T.R. Welberry:

Molecular dynamics simulation of solid biphenyl

Molec.Phys., 73, 1317 (1991)

25.A.Baranyai, T.R. Welberry:

Molecular dynamics simulation of solid polyphenyls:

structures determined by the interplay between intra- and intermolecular forces

Molec.Phys., 75, 867 (1992)

26.D.J. Evans, A.Baranyai:

The Gaussian thermostat, phase space compression and

the conjugate pairing rule

Molec.Phys., 77, 1209 (1992)

27.D.J. Evans, A.Baranyai & S.Sarman:

Response theory of symmetry-restricted interactions

Molec.Phys., 76, 661 (1992)

28.S.Sarman, D.J. Evans & A.Baranyai :

Mutual and self-diffusion in fluids undergoing strong shear

Phys.Rev.A., 46, 7593 (1992)

29. A.Baranyai, D.J. Evans & P.J. Daivis:

Isothermal, shear induced heat flow

Phys.Rev.A, 46, 7593 (1992)

30.A.Baranyai, D.J. Evans & E.G.D. Cohen:

Field-Dependent Conductivity and Diffusion in a Two-Dimensional Lorentz Gas

J.Stat.Phys., 70, 1085 (1993)

31.S.Sarman, D.J. Evans & A.Baranyai :

Extremum properties of the Gaussian thermostat

Physica A., 208, 191 (1994)

32. I.Borzsák, A.Baranyai:

On the convergence of Green's entropy expansion

Chem.Phys., 165, 227 (1992)

33. A.Baranyai:

Exploring the thermodynamics of steady state systems far from equilibrium

Kém.Kozl., 75, 165 (1992) in Hungarian

34. I.Borzsák, A.Baranyai:

The overlap volume in hard spheres under shear

Chem.Phys.Letters, 216, 329 (1993)

35. A.Baranyai:

Calculation of transport properties from molecular dynamics simulation

J.Chem.Phys., 101, 5070 (1994)

36. A.Baranyai, I.Borzsák:

The string phase transition in shearing liquids

Acta Chim.Hung., 132, 79 (1995)

37. I.Borzsák, A.Baranyai:

Shear flow in the infinite shear rate limit

Phys.Rev.E, 52, 3997 (1995)

38. A.Baranyai, G.Tóth:

Solvation dynamics from nonequilibrium molecular dynamics calculation

Molec.Simul., 14, 403 (1995)

39. O.Gereben, L.Pusztai & A.Baranyai:

Calculation of the three-particle contribution to the configurational entropy

for two differeent models of amorrphous SI

Phys.Rev.B, 49, 13251 (1994)

40. O.Gereben, L.Pusztai & A.Baranyai:

Possible quantitative measures of order/disorder in liquids

and amorphous structures

J.Phys.Cond.Matter, 6, 10939 (1994)

41. L.Pusztai, O.Gereben & A.Baranyai:

Some remarks on the measured structure factor

Physica Scripta, T57, 69 (1995)

42. I.Borzsák, H.A.Posch & A.Baranyai:

Lyapunov instability of fluids composed of rigid diatomic molecules

Phys.Rev.E, 53, 3694 (1996)

43. I.Borzsák, A.Baranyai & H.A. Posch:

Correlation regimes in soft spherical particles studied by their

Lyapunov exponents

Physica A, 229, 93 (1996)

44. A.Baranyai, P.T.Cummings:

Nonequilibrium molecular dynamics study of shear and shear-free flows

in simple fluids

J.Chem.Phys., 103, 10217 (1995)

45. A.Baranyai, P.T.Cummings:

Self-diffusion in strongly driven flows:

a nonequilibrium molecular dynamics study

Molec.Phys., 86, 1307 (1995)

46. A.Baranyai, P.T.Cummings:

Fluctuations close to equilibrium

Phys.Rev.E., 52, 2198 (1995)

47. A.Baranyai, P.T.Cummings:

On the molecular dynamics algorithm of Gibbs ensemble simulation

Molec.Simul., 17, 21 (1996)

48. A.Baranyai, P.T.Cummings:

Extremum properties of fluctuation amplitudes close to equilibrium

J.Phys.Chem., 100, 9149 (1996)

49. A.Baranyai, P.T.Cummings:

Towards the atomistic simulation of phase-coexistence in nonequilibrium systems

J.Chem.Phys., 105, 2378 (1996)

50. A.Baranyai, P.T.Cummings:

Directional dependence of the random kinetic energy in planar Couette flow

Molec.Phys., 90, 35 (1997)

51. A.Baranyai:

Phase space compression and entropy of nonequilibrium steady states

J.Chem.Phys., 105, 7723 (1996)

52. A.Baranyai:

Heat flow studies of large temperature gradients by molecular dynamics

simulation

Phys.Rev.E, 54, 6911 (1996)

53. G.Tóth, A.Baranyai:

Conceptual and technical improvement of the Reverse Monte Carlo algorithm

J.Chem.Phys., 107, 7402 (1997)

54. A.Baranyai, G.Tóth:

Fluctuation of the pair-correlation function

J.Chem.Phys., 107, 8575 (1997)

55. G.Tóth, A.Baranyai:

Direct determination of two-body potentials from the measured pair structures

Molec. Liquids, 85, 3 (2000)

56. G.Tóth, A.Baranyai:

Comparison of reverse Monte Carlo variants via the accuracy of their

three-particle correlation functions

Molec.Phys., 97, 339 (1999)

57. G.Tóth, L. Pusztai & A.Baranyai:

Comment on 'A new algorithm for Reverse Monte Carlo simulations'

J.Chem.Phys., 111, 5620 (1999)

58. A.Baranyai, P.T.Cummings:

Steady state simulation of planar elongation flow by nonequilibrium

molecular dynamics

J.Chem.Phys., 110, 42 (1999)

59. A.Baranyai, P.T.Cummings:

Towards a computational chemical potential for nonequilibrium steady

state systems

Phys.Rev.E, 60, 5522 (1999)

60. A.Baranyai, P.T.Cummings:

Liquid-vapor coexistence by molecular dynamics simulation

J.Chem.Phys.,112, 3516 (2000)

61. A.Baranyai:

On the configurational temperature of simple fluids

J.Chem.Phys.,112, 3964 (2000)

62. A.Baranyai:

Numerical temperature measurement in far from equilibrium

model systems

Phys.Rev.E,61, R3306 (2000)

63. A.Baranyai:

Temperature of nonequilibrium steady-state systems

Phys.Rev.E,62,5989 (2000)

64. J.Ratanapisit, J.Ely, D.J.Isbister, and A.Baranyai:

Thermal conductivity simulation using heat reservoirs

AIChE Symp. Ser.,97, 221 (2001)

65. G. Tóth, A.Baranyai:

The molecular dynamics analog of the reverse Monte Carlo method

J. Chem. Phys.,114,2027 (2001)

66. G. Tóth, A.Baranyai:

Structural models of diffraction experiments

from the aspects of statistical mechanics

Research Trends in Statistical Physics,3,165 (2000)

67.A.Baranyai:

On the structure and thermodynamics of heat flow in fluids:

a molecular dynamics study

J. Chem. Phys.,115,4156 (2001)

68.A.Baranyai:

Direct estimation of the partition function from computer

simulation

Phys. Rev. E,65,26110 (2002)

69.Cs. Peltz, A. Baranyai, A.A. Chialvo, and P.T. Cummings:

Microstructure of water at the level of three-particle correlation

functions as predicted by classical intermolecular models

Molec. Simul.,29, 13 (2003)

70.A. Baranyai:

Partition function estimation from a single simulation

Molec. Simul.,in press

71.A. Baranyai:

The kinetics of mixing and the fluctuation theorem in

ideal mixtures of two-component model fluids

J. Chem. Phys.,119, 2144 (2003)

72.A. Baranyai:

Megfordítható-e a megfordíthatatlan?

Természet Világa július , 328 (2003)

73.G. Tóth and A. Baranyai:

On the theoretical aspects of inverse methods:

reverse Monte Carlo simulation or potential determination?

J.Phys.: Condensed Matter 17, S159 (2005)

74.A. Baranyai, A. Bartók and A. A. Chialvo:

Computer simulation of the 13 crystalline phases of ice

J. Chem. Phys.,123, 054502 (2005)

75.A. Baranyai, A. Bartók and A. A. Chialvo:

Limitations of the rigid planar nonpolarizable models of water

J. Chem. Phys.,124, 074507 (2006)

76.A. A. Chialvo, A. Bartók, and A. Baranyai:

On the re-engeneered TIP4P water models for the prediction

of vapor-liquid equilibrium

J. Mol. Liq.,129, 120 (2006)

77.A. Baranyai:

A jég változatos szerkezete

Természet Világa január , 38 (2006)

78.A.Baranyai, A. Bartók, and A. A. Chialvo:

Testing the adequacy of simple water models at the opposite ends of the phase diagram

of vapor-liquid equilibrium

J. Mol. Liq.,134, 94 (2007)

79. A. Baranyai, A.Bartók:

Classical interaction model for the water molecule

J. Chem. Phys.,in press

80.A.Baranyai:

Molecular dynamics simulation with stochastically constrained pressure

J. Chem. Phys., in press

Books, chapters of books

1.D.J. Evans,S.Sarman, A.Baranyai, E.G.D. Cohen & G.P.Morriss:

Lyapunov exponents and bulk transport coefficients

in Microscopic Simulations of Complex hydrodynamic Phenomena

(M.Mareschal & B.L. Holian eds. Plenum press, NY, 1992) p. 285-299.

2. A.Baranyai, L.Pusztai:

Rendezetlenség kondenzált fázisokban

(Disorder in condensed phases)

A kémia újabb eredményei, Akadémia, Budapest, 1995 ed. Csákvári B.

vol. 80, p. 100-222. in Hungarian

3. P.T.Cummings, A. Baranyai:

Classical Dynamics in Nonequilibrium Processes in Fluids

in Encyclopedia of Computational Chemistry ed. P.R. Schleyer (J.Wiley & Sons 1998)

4.A. Baranyai, R. Schiller:

Statisztikus mechanika vegyészeknek

(Statistical mechanics for chemists)

(Akadémia Kiadó, Budapest, 2003) in Hungarian

Miscellaneous publications

1. A.Baranyai:

Iparszerû oktatás felsõfokon (Az ELTE és a University of Tennessee (USA)

gazdálkodásának az összehasonlítása) in Hungarian

(Teaching industry at the highest level)

Magyar Tudomány, 6, 723 (1998)

2. A.Baranyai:

Szürkeállomány (Grey matter ) in Hungarian

Népszabadság, június 21, 10 (2001)

3. A.Baranyai:

Leszakadóban a természettudományos kutatás (Hungarian science falls behind) in Hungarian

Magyar Nemzet, július 18, 6 (2005)

Last update April 2007