1990 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012

2012


Relationship Between Sorbate Transport Inside and at the Margins of Zeolite Crystals
O. Saengsawang, T. Nanok, S. Vasenkov and S. Fritzsche,
Soft Materials 10 (2012) 202-215

Basics of Gibbs ensemble - Monte Carlo Simulations
S. Fritzsche,
Talk February 2nd 2012 at the Chulalongkorn University, Bangkok, Thailand
Fugacity Expansion for Adsorption of Guest Molecules in MOF
S. Fritzsche, P. Schierz
Talk March 14th 2012 at the Chulalongkorn University, Bangkok, Thailand

2011

Diffusion of CH4 and H2 in ZIF-8
L. Hertäg, J. Caro, H. Bux, C. Chmelik, T. Remsungnen, M. Knauth, S. Fritzsche,
Journal of Membrane Science 377 (2011) 36-41
Influence of the Methane–Zeolite A Interaction Potential on the Concentration Dependence of Self-diffusivity
C. A. Krishna, S. Yashonath, A. Schüring, S. Fritzsche and J. Kärger,
Adsorption Science and Technology 29 (2011) 553-567
Molecular Dynamics Investigation of the Self-Diffusion of Binary mixture diffusion in the Metal Organic Framework Zn(tbip) accounting for framework flexibility
K. Seehamart, C. Chmelik, R. Krishna, S. Fritzsche
Microporous and Mesoporous Materials 143 (2011) 125-131
Water Dynamics in Chabazite
R. Chanajaree, Ph. A. Bopp, J. Kärger and S. Fritzsche,
Microporous and Mesoporous Materials 146 (2011) 106-118
Investigation of the diffusion mechanisms of several hydrocarbons in the Metal-Organic-Framework Zn(tbip),
K. Seeharmat, PhD thesis, University of Leipzig, April 2011
The Motions of Guest Water Molecules and Cations in Chabazite,
R. Chanajaree, PhD thesis, University of Leipzig, April 2011
Studies of the lattice dynamics of the metal-organic framework ZIF-8,
S. Reimann, Bachelor Thesis, University of Leipzig, June 2011
Diffusion of Ethylene Through a Metal-Organic Framework,
M. Stiller, Bachelor Thesis, University of Leipzig, October 2011
Guest-Induced Window Size in ZIF-8 Studied by Molecular Dynamics
T. Chokbunpiam, O. Saengsawang, R. Channajaree, S. Fritzsche and S. Hannongbua
Poster on the International Symposium on Metal-Organic Frameworks, Dresden, 20th-21st September 2011
Importance of Lattice Flexibility in MOF - Computer Simulations
S. Fritzsche,
Talk March 9th 2011 at the Chulalongkorn University, Bangkok, Thailand
Treatment of Rare Events in Computer Simulations
S. Fritzsche,
Talk August 11th 2011 at the Chulalongkorn University, Bangkok, Thailand
MD Simulations - An Introduction into a Valuable Mathematical Tool in Chemistry and Molecular Physics
S. Fritzsche,
Talk August 29th 2011 at the University of Kon Khaen, Dept. of Mathematics, Kon Khaen, Thailand

2010

Investigating the Reasons for the Significant Influence of Lattic Flexibility on Self-Diffusivity of Ethane in Zn(tbip)
K. Seehamart, T. Nanok, J. Kärger, C. Chmelik, R. Krishna, S. Fritzsche,
Microporous and Mesoporous Materials 130 (2010) 92
Diffusion of n-Pentane in the Zeolite ZK5 Studied by High-Temperature Configuration-Space Exploration,
O. Saengsawang, A. Schüring, T. Remsungnen, S. Hannongbua, D. A. Newsome, A. J. Dammers, M. O. Coppens, S. Fritzsche
Chem. Phys. 368 (2010) 121-125
Relationship between Sorbate Transport Inside and at the Margins of Zeolite Crystal
O. Saengsawang, T. Nanok, S. Vasenkov, S. Fritzsche,
Soft Materials (accepted) XXX (2010) XXX
Molecular dynamics investigation of the Influence of lattice flexibility and partial charges on the migration of guest molecules in the metal organic framework ZIF-8,
M. Knauth, K. Kirchner, S. Fritzsche, C. Chmelik, J. Kärger, T. Remsungnen, K. Seeharmart, J. Caro, H. Bux,
Poster, MOF 2010 "2nd International Conference on Metal-Organic Frameworks and Open Framework Compounds", 5 to 8 September 2010 in Marseille/France.
Structural Prediction of Dinuclear Layer Pillar Metal Organic Frameworks: Studied by Quantum Calculations,
O. Saengsawang, M. Knauth, A. Pianwanit, C. Kritayakornupong, M. Wiebcke, S. Fritzsche, S. Hannongbua
Poster, MOF 2010 "2nd International Conference on Metal-Organic Frameworks and Open Framework Compounds", 5 to 8 September 2010 in Marseille/France.
Molecular Dynamics Investigation of the Self-Diffusion of Guest Molecules in the Metal-Organic Framework Zn(tbip) With Rigid and Flexible Framework,
K.Seehamart, M. Knauth, S. Fritzsche, T. Remsungnen, R. Krishna, C. Chmelik, J. Kärger,
Poster, MOF 2010 "2nd International Conference on Metal-Organic Frameworks and Open Framework Compounds", 5 to 8 September 2010 in Marseille/France.
On the Motions of Water in Chabazite, a Molecular Dynamics Study
R. Channajaree, S. Fritzsche, J. Kärger, Ph. A. Bopp
Talk (given by Ph. A. Bopp) at the NACCPC Humboldt - Kolleg, 2nd North African Conference on Computational Physics and Chemistry 2010, 12-14 December 2010 in Algeria
Untersuchung der Effekte bei der Diffusion von Methan- und Wasserstoffmolekülen in ZIF-8
L. Hertäg, Diplomarbeit, UniversitätLeipzig, 2010
Diffusion von Methanol in ZIF-8
K. Kirchner, Diplomarbeit, UniversitätLeipzig, 2010
Interplay between Microcrystal and Gas Phase
S. Fritzsche, M. Knauth, S. Vasenkov,
Talk February 17th 2010 at the Chulalongkorn University, Bangkok, Thailand
Basic Spirit of MD Computer Simulations
S. Fritzsche,
Talk August 18th 2010 at the Chulalongkorn University, Bangkok, Thailand
Transport of guest molecules through a membrane containing microporous crystals and mesopores
S. Fritzsche, M. Knauth, S. Vasenkov,
Talk at the International Workshop Molecular Modelling, ''Molecular Modelling and Simulation for Industrial Applications: Physico-Chemical Properties and Processes'', March 22, 2010, Würzburg, Germany
Transport through zeolitic imidazolate frameworks: from molecular diffusion to membrane permeation
H. Bux , F.-Y. Liang, Y.-S. Li, J. Cravillon, M. Wiebcke, C. Chmelik, J. Kärger, S. Fritzsche, J. Caro,
Talk at the 22. Deutsche Zeolith-Tagung, 03.03.2010 - 05.03.2010 , Universität München
Influence of the lattice flexibility on self-diffusion of ethane in the metal – organic framework Zn(tbip),
S. Fritzsche,
in Scientific Research in Saxony, ZIH Dresden, 2010, p. 40-41

2009

Examining the Reason of the Observed Influence of the Lattice Flexibility on the Diffusion of Ethane in Zn(tbip)
K. Seehamart, T. Nanok, J. Kärger, C. Chmelik, R. Krishna, S. Fritzsche,
diffusion-fundamentals.org 11 (2009) 38:1-2
Molecular Dynamics Study of Sorbate Porous Membrane Containing Microporous Nanocrystals and Mesopores
M. Knauth, S. Vasenkov, J. Kärger, S. Fritzsche,
Chem. Phys. Lett. 497 (2009) 95-99.
Water in Chabazite Revisited: Self Diffusion and Rotational Relaxation
R. Chanajaree, P. A. Bopp, S. Fritzsche, J. Kärger,
diffusion-fundamentals.org 11 (2009) 21:1-2
Molecular Dynamics Simulation Study of the Concentration Dependence of the Self-Diffusivity of Methanol in NaX Zeolite,
T. Nanok, O. Saengsawang, S. Vasenkov, F. J. Keil, S. Fritzsche,
diffusion-fundamentals.org 11 (2009) 33:1-2
Molecular Dynamics simulation study of the concentration dependence of the self-diffusivity of methanol in NaX zeolite
T. Nanok, S. Vasenkov, F. J. Keil and S. Fritzsche
Microporous and Mesoporous Materials 127 (2009) 176-181
The Permeation of Methane Molecules through Silicalite-1 Surfaces
S. Thompho, R. Chanajaree, T. Remsungnen, S. Hannongbua, P. A. Bopp and S. Fritzsche
J. Phys. Chem. A 113 (2009) 2004–2014
A Molecular Dynamics investigation of the influence of structural flexibility on self-diffusion of ethane in Zn(tbip)
K. Seehamart, T. Nanok, R. Krishna, J. M. van Baten, T. Remsungnen and S. Fritzsche
Microporous and Mesoporous Materials 125 (2009) 97–100
Quantification of the Mass-Transfer Coefficient of the External Surface of Zeolite Crystals by Molecular Dynamics Simulations and Analytical Treatment
A. Schüring, J. Gulín-Gonzalez, S. Vasenkov and S. Fritzsche
Microporous and Mesoporous Materials 125 (2009) 107–111
Examining the reason of the observed influence of the lattice flexibility on the diffusion of ethane in Zn(tbip)
K.Seehamart, T. Nanok, J. Kärger, C. Chmelik, R. Krishna, S. Fritzsche
Poster at the Diffusion Fundamentals III, Conference, Athens, 2009
Water in Chabazite revisited: Self Diffusion and Rotational Relaxation
R. Chanajareea, P. A. Bopp, S. Fritzsche, J. K\¨arger
Poster at the Diffusion Fundamentals III, Conference, Athens, 2009
Molecular Dynamics Simulation Study of the Concentration Dependence of the Self-Diffusivity of Methanol in NaX Zeolite
T. Nanok, O. Saengsawang, S. Vasenkov, F. J. Keil, S. Fritzsche
Poster at the Diffusion Fundamentals III, Conference, Athens, 2009
Molecular Dynamics Simulation Study of Methanol Diffusion in NaX Zeolite
T. Nanok, S. Vasenkov, S. Fritzsche,
Talk at the Workshop of SPP1155, Hamburg, March 2009
Transport in microporous MOFs: From molecular diffusion to membrane permeation
H. Bux, J. Caro, J. Cravillon, S. Fritzsche, J. Kärger, C. Chmelik, M. Wiebcke
poster, Dresden, Kickoff-Meeting of the SPP1362, Fraunhofer Institute for Electron Beam and Plasma Technology, Dresden, October 01-02

2008

The optimal binding sites of CH_4 and CO_2 molecules on the metal-organic framework MOF-5: ONIOM calculations
A. Pianwanit, C. Kritayakornupong, A. Vongachariya, N. Selphusit, T. Ploymeerusmee, T. Remsungnen, D. Nuntasri, S. Fritzsche and S. Hannongbua
Chemical Physics 349 (2008) 77-82
Rotational Motion of Pentane in the Flat Gamma Cages of Zeolite KFI
O. Saengsawang, A. Schüring, T. Remsungnen, A. Loisruangsin, S. Hannongbua, P. C. M. M. Magusin and S. Fritzsche
J. Phys. Chem. C 112 (2008) 5922-5929
Rotation and Diffusion of n-pentane in the Zeolite ZK5
O. Saengsawang, PhD thesis, University of Leipzig, 2008

2007

A simple method for sampling partition function ratios
A. Schüring, S. Auerbach and Siegfried Fritzsche
Chem. Phys. Lett 450 (2007) 164–169
Structure and Self-Diffusion of Water Molecules in Chabazite: A Molecular Dynamics Study
S. Jost, P. Biswas, A. Schüring, J. Kärger, P. A. Bopp, R. Haberlandt and Siegfried Fritzsche
J. Phys. Chem. C 111 (2007) 14707-14712
Analytical Estimate of the Entering Probability of Molecules into Crystalline Nanoporous Materials
A. Schüring
J. Phys. Chem. C 111 (2007) 11285-11290
A New Type of Diffusional Boundary Effect at the Edges of Single-File Channels
A. Schüring, S. Fritzsche, and S. Vasenkov,
Poster at the 15th International Zeolite Conference, Beijing, 12th-17th August 2007
Which Boundary Condition is Suitable for Describing Adsorption of Guest Molecules from the Gas Phase into Zeolite Crystals?
A. Schüring, J. Gulín-Gonzalez, S. Fritzsche, J. Kärger, and S. Vasenkov
Poster at the 15th International Zeolite Conference, Beijing, 12th-17th August 2007
Rotational Motion of n-pentane in gamma-cage of Zeolite H-ZK5
O. Saengsawang, A. Schüring, T. Remsungnen, A. Loisruangsin, S. Hannongbua, P. C. M. M. Magusin , S. Fritzsche,
Poster at the 15th International Zeolite Conference, Beijing, 12th-17th August 2007
Diffusion of n-Pentane in Zeolite ZK5
O. Saengsawang, A. Schüring, , T. Dammers, D. Newsome, M.-O. Coppens, S. Fritzsche
Poster at Diffusion Fundamentals II, L'Aquila August 2007, Book of Abstracts p.176-177.
The Probability that a Molecule Enters a Porous Crystal
A. Schüring
Poster at Diffusion Fundamentals II, L'Aquila August 2007, Book of Abstracts p.p178-179.
Transport in the Transition Region Gas/Adsorbent Studied by Molecular Dynamics Simulations
A. Schüring, J. Gulín-Gonzalez, S. Fritzsche, J. Kärger, and S. Vasenkov
Poster at Diffusion Fundamentals II, L'Aquila August 2007, Book of Abstracts p.180-181.
Transport through Zeolite Surfaces Studied by MD Simulations
A. Schüring, J. Gulin-Gonzalez, S. Fritzsche, S. Vasenkov and J. Kärger
Talk at the 19. Deutsche Zeolithtagung, 7th - 9th of March, 2007
Self Diffusion of Water Molecules in Chabazite Examined by Molecular Dynamics Simulations
S. Jost, P. Biswas, P. A. Bopp, A. Schüring, S. Fritzsche, J. Kärger
Poster at the 19. Deutsche Zeolithtagung, 7th - 9th of March, 2007
Confinement of Zeolite Cages Studied by NMR Experiments and MD Simulations
O. Saengsawang, A. Schüring, T. Remsungnen, A. Loisruangsin, S. Hannongbua, P. C. M. M. Magusin, S. Fritzsche
Poster at the 19. Deutsche Zeolithtagung, 7th - 9th of March, 2007

2006

Efficient simulation of chemical potentials and phase equilibria in associating fluids: monomer/dimer insertion versus gradual particle insertion in primitive water models
H.L. Vörtler and M. Kettler
Mol. Phys. 104 (2006) 233
The influence of the desorption barrier on the transport of molecules through the external surface of nanoporous crystals
J. Gulin-Gonzalez, A. Schüring, S. Fritzsche, J. Kärger and S. Vasenkov
Chem. Phys. Lett. 430 (2006) 60–66
Optimal Binding Site of a Methane Molecule on the Silanol Covered (010) Surface of Silicalite-1: ONIOM Calculations
T. Remsungnen, V. Kormilets, A. Loisruangsin, A. Schüring, S. Fritzsche, R. Haberlandt and S. Hannongbua
J. Phys. Chem. B 110 (2006) 11932-11935
Single-File Diffusion near Channel Boundaries
S. Vasenkov, A. Schüring and S. Fritzsche
Langmuir 22 (2006) 5728-5733

2005

Is there a coupling between rotational and translational motion of methane in silicalite-1 and AlPO4-5?
S. Fritzsche, T. Osotchan, A. Schüring, S. Hannongbua and J. Kärger
Chem. Phys. Lett. 411 (2005) 423-428
Structure and Energetics of Water-Silanol Binding on the Surface of Silicalite-1: Quantum Chemical Calculations
O. Saengsawang, T. Remsungnen, S. Fritzsche, R. Haberlandt and S. Hannongbua
J. Phys. Chem. B 109 (2005) 5684-5690
Investigation of Anomalous Diffusion in the Transition Region Gas/Adsorbent
A. Schüring, S. Vasenkov and S. Fritzsche
Poster, Deutsche Zeolithtagung, Gießen, 2nd-4th March 2005
Concentration Dependence of the Methane Structure in Silicalite-1: A Molecular Dynamics Study Using the Moller-Plesset-Based Potential
C. Bussai, S. Fritzsche, R. Haberlandt and S. Hannongbua
Langmuir 21 (2005) 5847-5851
MD Study of Molecular Diffusion in AlPO4-5 under Desorption-Limited Transport Conditions
J. Gulin-Gonzalez, A. Schüring, S. Vasenkov, S. Fritzsche
Poster, 15th Deutsche Zeolith-Tagung, Gießen, 2005
Entropic Barriers for the Diffusion of Molecules under Confinement
A. Schüring, S. M. Auerbach, S. Fritzsche and R. Haberlandt,
Poster, International Conference ''Diffusion Fundamentals'', Leipzig 2005
Potential Calculations and MD Simulations of n-Pentane in Silicalite-1
A. Loisruangsin, S. Fritzsche and S. Hannongbua, Poster, International Conference ''Diffusion Fundamentals'', Leipzig 2005
Exploring the Extreme Transport Conditions through Membranes by Molecular Dynamics Simulations
J. Gulin-Gonzalez, S. Vasenkov, A. Schüring, S. Fritzsche and J. Kärger, Poster, International Conference ''Diffusion Fundamentals'', Leipzig 2005
Static and dynamic properties of absorbed H2O in Chabazite: A molecular dynamics study
P. Biswas, S. Fritzsche,J. Kärger and R. Haberlandt, Poster, International Conference ''Diffusion Fundamentals'', Leipzig 2005
Rotational Motion of Pentane in H-ZK5
O. Saengsawang, P. C. M. M. Magusin, T. Remsungnen, A. Loisruangsin, S. Fritzsche, A. Schüring and S. Hannongbua Poster, International Conference ''Diffusion Fundamentals'', Leipzig 2005

2004

A Novel Møller-Plesset Perturbation Based Potential for Determining the Structural and Dynamical Properties of Methane in Silicalite--1: A Molecular Dynamics Study
C. Bussai, S. Fritzsche, R. Haberlandt and S. Hannongbua
J. Phys. Chem. B 108 (2004) 13347-13352
Random Walk Treatment of Dumb-Bell Molecules in an LTA Zeolite and in Chabazite
A. Schüring, S. M. Auerbach, S. Fritzsche and R. Haberlandt
Studies in Surface Sciences and Catalysis 154 (2004) 2110-2117
Newly developed ab initio Fitted Potentials for Molecular Dynamics Simulations of n-Pentane in the Zeolite Silicalite-1
A. Loisruangsin, S. Fritzsche and S. Hannongbua,
Chem. Phys. Lett. 390(2004)485-490
Modeling and Simulation of Structure, Thermodynamics, and Transport of Fluids in Molecular Confinements
R. Haberlandt, S. Fritzsche and H.-L. Vörtler,
In: Molecules in Interaction With Surfaces (editors: R. Haberlandt, D. Michel, A. Pöppl, R. Stannarius), Springer Verlag, Heidelberg, New York, 2004, pages 1 - 88
Diffusion in Channels and Channel Networks
P. Bräuer, S. Fritzsche, J. Kärger, G. Schütz and S. Vasenkov,
In: Molecules in Interaction With Surfaces (editors: R. Haberlandt, D. Michel, A. Pöppl, R. Stannarius), Springer Verlag, Heidelberg, New York, 2004, pages 89-125
Modeling Molecular Diffusion in Channel Networks via Displacements between the Channel Segments
A. Schüring, S. Fritzsche, R. Haberlandt, S. Vasenkov, and J. Kärger,
Phys. Chem. Chem. Phys. 6(2004)3676-3679
A Molecular Dynamics (MD) Study of Methane in Silicalite-1: A Novel Møller-Plesset Potential Energy Surface
C. Bussai and S. Fritzsche and R. Haberlandt and S. Hannongbua
Studies in Surface Sciences and Catalysis 154 (2004) 2104-2109

2003

Memory Effects in Correlated Anisotropic Diffusion
S. Fritzsche, J. Kärger,
Europhys. Lett. 63(2003)465-471
Tracing Memory Effects in Correlated Diffusion Anisotropy in MFI-Type Zeolites by MD Simulation
S. Fritzsche, J. Kärger,
J. Phys. Chem. B 107(2003)3515-3521
Formation of Low-Density Water Clusters in the Silicalite-1 Cage: A Molecular Dynamics Study
C. Bussai, S. Fritzsche, S. Hannongbua, R. Haberlandt,
J. Phys. Chem. B 107(2003)12444-12450
The Importance of Various Degrees of Freedom in the Theoretical Study of the Diffusion of Methane in Silicalite-1
S. Fritzsche, R. Haberlandt, M. Wolfsberg,
Chem. Phys. 289(2003)321-333
A large nonequilibrium effect of decrease of the bimolecular chemical reaction rate in a dilute gas
A. S. Cukrowski, S. Fritzsche, M. J. Cukrowski Jr.,
Chem. Phys. Lett. 379 (2003) 193
Computer Simulation of Cavity Pair Distribution Functions of Hard Spheres in a Hard Slit Pore
W. R. Smith and H.L. Vörtler
Mol. Phys. 101 (2003) 805
Computer Simulation of Chemical Potentials of Primitive Models of Water
H.L. Vörtler and M. Kettler
Chem. Phys. Letters 377 (2003)557
Analysis of nonequilibrium effects in a bimolecular chemical reaction in a dilute gas
A. S. Cukrowski, S. Fritzsche,
Acta Phys. Polon. B 34 (2003) 3607
Molekulardynamik-Simulationen und Sprungmodelle zur Diffusion in Zeolithen
A. Schüring,
Dissertation, Universität Leipzig, 2003

2002

Entropic Barrier for Diffusion in Zeolites - a Molecular Dynamics Study
A. Schüring, S. M. Auerbach, S. Fritzsche, R. Haberlandt,
J. Chem. Phys. 116(2002)10890-10894
On the diffusion of water in silicalite-1: MD simulations using ab initio fitted potential and PFG NMR measurements
C. Bussai, S. Vasenkov, H. Liu, W. Böhlmann, S. Fritzsche, S. Hannongbua, R. Haberlandt, J. Kärger,
Applied Catalysis A 232(2002)59-66
Ab initio Potential Energy Surface and Molecular Dynamics Simulations for the Determination of the Diffusion Coefficient of Water in Silicalite-1
C. Bussai, S. Hannongbua, S. Fritzsche, R. Haberlandt,
Chem. Phys. Lett. 354(2002)310-315
Simple Models for Nonequilibrium Effects in Bimolecular chemical reaction in a dilute gas
A. S. Cukrowski, J. Fort, S. Fritzsche,
Acta Physica Polonica B 33(2002)1085-1102
Molecular Dynamics Simulations of Static and Dynamic Properties of Water adsorbed in Chabazite
S. Jost, S. Fritzsche, R. Haberlandt,
Studies in Surface Science and Catalysis 142(2002)1947-1954
Correlations in Anisotropic Diffusion of Guest Molecules in Silicalite-1
S. Fritzsche, J. Kärger,
Studies in Surface Science and Catalysis 142(2002)1955-1962
Diffusion of Water in Silicalite-1 by Molecular Dynamics Simulations: Ab Initio Based Interactions
C. Bussai, S. Hannongbua, S. Fritzsche, R. Haberlandt,
Studies in Surface Science and Catalysis 142(2002)1979-1986

2001

Simulation of Microporous Systems: Confined Fluids in Equilibrium and Diffusion in Zeolites
R. Haberlandt and S. Fritzsche and H.-L. Vörtler,
Handbook of Surfaces and Interfaces of Materials (H. S. Nalwa, editor), Academic Press, San Diego, London, Boston, New York, Sidney, Tokyo, Toronto, 2001, pages 358-444
Nonequilibrium effects on the rate of bimolecular chemical reaction in a dilute gas
A. S. Cukrowski, S. Fritzsche, J. Fort,
Chem. Phys. Lett. 341(2001)585-593
Computer Simulations of Water in Zeolites
C. Bussai, R. Haberlandt, S. Hannongbua, S. Fritzsche,
Studies in Surface Science and Catalysis 106(2001)15-P-28
The Mutual Influence of Dynamic Processes Acting in Different Time Scales
S. Fritzsche, R. Haberlandt, A. Schüring, M. Wolfsberg,
Studies in Surface Science and Catalysis 106(2001)16-P-18
Entropic Barriers for Diffusion in Zeolites
A. Schüring, S. M. Auerbach, S. Fritzsche, R. Haberlandt,
Book of Abstracts, 14. Deutsche Zeolith-Tagung, Frankfurt am Main 2002

2000

The Thermalization Effect of Lattice Vibrations and Mutual Interaction for the Diffusion of Methane in a Cation - Free LTA Zeolite
S. Fritzsche, M. Wolfsberg, R. Haberlandt,
Chem. Phys. 253(2000)283-294
Modelling Diffusion in Zeolites by Molecular Dynamics Simulations
R. Haberlandt, S. Fritzsche, S. Jost, A. Schüring
Molecular Simulation 25(2000)27-40
Untersuchungen zu molekularen Prozessen in Zeolithen
R. Haberlandt, S. Fritzsche, S. Jost, A. Schüring, Ch. Bussai, M. Gaub,
Poster on the Symposium Molecular Modeling, Darmstadt, 2000

1999
Van Hove Function for the Diffusion in Zeolites
M. Gaub, S. Fritzsche, R. Haberlandt, D.N. Theodorou,
J. Phys. Chem. 103(1999)4721-4729
Untersuchung ausgewählter Nichtgleichgewichtsvorgänge in Vielteilchensystemen mittels statistischer Physik und Computersimulationen
S. Fritzsche, Habilitationsschrift, Universität Leipzig, 1999
Theoretical and Experimental Results For Diffusion Coefficients of Mixtures in Zeolites
S. Jost, N.-K. Bär, S. Fritzsche, R. Haberlandt, J. Kärger,
Proceedings of the 12th International Zeolite Conference, Baltimore 1998, edited by M.M.J. Treacy, B.K. Marcus, M.E. Bisher, J.B. Higgins, Materials Research Society, 1999, I 147-152
Transport and Self-Diffusion Coefficients in Zeolites--An MD Study
M. Gaub, S. Fritzsche, R. Haberlandt, D.N. Theodorou,
Proceedings of the 12th International Zeolite Conference, Baltimore 1998, edited by M.M.J. Treacy, B.K. Marcus, M.E. Bisher, J.B. Higgins, Materials Research Society, 1999, I 371-378
How MD Can Give Insights into Details of the Mechanisms of Self Diffusion of Guest Molecules in Zeolites?
S. Fritzsche, R. Haberlandt
Lecture on the international CECAM - workshop Transport Behaviour of Guest Molecules in Zeolites, 4 - 8 October 1999 in Lyon

1998
Diffusion of a Mixture of Methane and Xenon in Silicalite: A Molecular Dynamics Study and Pulsed Field Gradient Nuclear Magnetic Resonance Experiments
S. Jost, S. Fritzsche, R. Haberlandt
Journal of Physical Chemistry 102(1998)6375-6381
erste Seite (37k)
About the Influence of Lattice Vibrations on the Diffusion of Methane in a Cation-Free LTA Zeolite
S. Fritzsche, M. Wolfsberg, R. Haberlandt, P. Demontis, G.B. Suffritti, A. Tilocca
Chemical Physics Letters 296(1998)253-258
erste Seite (72k)
Transport Processes in Porous Media: Diffusion in Zeolites
R. Haberlandt
Thin Solid Films 330(1998)34-45
Statistical Theory and Molecular Dynamics of Free and Adsorbed Fluids -Diffusion in Zeolites
R. Haberlandt
In J. Kärger, P. Heitjans, R. Haberlandt (Eds.), Diffusion in Condensed Matter, Vieweg, Wiesbaden, 1998, p. 363-382
Molekulardynamische Untersuchungen zur Diffusion von Methan in Zeolithen
Martin Gaub
Dissertation, 1998, Universität Leipzig
Van Hove Correlation Function for the Diffusion in Zeolites
M. Gaub, S. Fritzsche, R. Haberlandt, D.N. Theodorou
20th International Conference for Statistical Physics, Paris, 20 - 24 July, 1998, Poster P008/17 und Abstractband
MD Simulations of Ethane in LTA--Type Zeolites
A. Schüring, S. Fritzsche, R. Haberlandt
10. Deutsche Zeolithtagung, Bremen, März 1998, Poster und Abstractband
Diffusion Coefficients of Mixtures in Zeolites -- A Comparison Between Theory and Experiment
S. Jost, N.-K. Bär, S. Fritzsche, R. Haberlandt, J. Kärger
Poster zum Symposium des SFB 294, Leipzig, 7.-9. Oktober 1998
Molecular Simulation of Adsorption of Guest Molecules in Micropores and Porous Media (zeolites)
A. Ali, S. Fritzsche, R. Haberlandt, H.-L. Vörtler
Poster zum Symposium des SFB 294, Leipzig, 7.-9. Oktober 1998
Percolation in a Three Dimensional World
L. Meyer, R. Haberlandt, H.-L. Vörtler
Poster zum Symposium des SFB 294, Leipzig, 7.-9. Oktober 1998
Calculation of Van der Waals Interaction by Ab Initio Methods: Methane at Silica Surfaces
A. Schüring, D. Heidrich, R. Haberlandt
Poster zum Symposium des SFB 294, Leipzig, 7.-9. Oktober 1998
MD Simulation of Ethane in LTA-Type Zeolites
A. Schüring, S. Fritzsche, R. Haberlandt
Poster zum Symposium des SFB 294, Leipzig, 7.-9. Oktober 1998
Lattice Vibrations and Thermalization in LTA Zeolites
S. Fritzsche, M. Wolfsberg, R. Haberlandt
Poster zum Symposium des SFB 294, Leipzig, 7.-9. Oktober 1998
Monte Carlo Simulation of Water-Like Fluids: Molecular Simulations and Statistical Thermodynamics
J. Galle, H.-L. Vörtler
Poster zum Symposium des SFB 294, Leipzig, 7.-9. Oktober 1998
Phase Equilibria Between Confined and Bulk Fluids: Molecular Simulations and Statistical Thermodynamics
H.-L. Vörtler, M. Kettler, W.R. Smith, I. Nezbeda
Poster zum Symposium des SFB 294, Leipzig, 7.-9. Oktober 1998
Van Hove Correlation Function for the Diffusion in Zeolites
M. Gaub, S. Fritzsche, R. Haberlandt
Vortrag und Poster zum Symposium des SFB 294, Leipzig, 7.-9. Oktober 1998

1997
An MD study on the Diffusion of a Mixture of Methane and Xenon in Silicalite
S. Jost, S. Fritzsche, R. Haberlandt
Chemical Physics Letters 279(1997)385-388
erste Seite (37k)
Methane Diffusion in Zeolites of Structure Type LTA in Dependence on Physical and Chemical Parameters - an MD Study
S. Fritzsche, M. Gaub, R. Haberlandt, G. Hofmann, J. Kärger, M. Wolfsberg
Studies in Surface Science and Catalysis, 105(1997)1859-1866
An MD study on the diffusion of methane in a cation-free LTA zeolite. Illustrations and new results
S. Fritzsche, R. Haberlandt, G. Hofmann, J. Kärger, K. Heinzinger and M. Wolfsberg,
Chemical Physics Letters 265(1997)253-258
Thermodynamic Description of Translational Energy Relaxation in Binary Mixtures of Noble Gases
A.S.Cukrowski, S.Fritzsche, J. Fort,
Polish J. Chem. 71(1997)1718-1724
Untersuchung der Selbstdiffusion eines Gemisches von Methan und Xenon in Silikalith mit Hilfe von MD - Simulationen
Steffen Jost
Diplomarbeit, 1997, Universität Leipzig
Molekulardynamik - Simulationen zum Diffusionsverhalten von Ethan in kationenfreien A - Zeolithen
Andreas Schüring
Diplomarbeit, 1997, Universität Leipzig
Self Diffusion of Guest Molecules in Zeolites of Type LTA and Silicalite
S. Fritzsche, R. Haberlandt, G. Hofmann, S. Jost,
9. Deutsche Zeolithtagung, Halle, 3.-5. März 1997, Poster und Artikel im Abstractband
MD Studien zur Diffusion von Gastmolekülen in Zeolithen vom Typ Linde A und Silikalith
S. Fritzsche, R. Haberlandt, M. Gaub, G. Hofmann, S. Jost,
Vortrag CP 8.6 auf der Jahrestagung der DPG, Münster 20.03.1997, Artikel im Abstractband
Molecular Dynamics Investigations of Diffusion in Zeolites
S. Fritzsche,
Vortrag am 03.11.97 im Institute for Surface and Interface Science, University of California, Irvine

1996
Monte Carlo simulation of fluid phase equilibria in pore systems: square-well fluid distributed over a bulk and a slit-pore
William R. Smith, Horst L. Vörtler
Chemical Physics Letters 249(1996)470-475
erste Seite: 750x1036x16 (76k)
On Relaxation of Translational Energy in Binary Mixtures of Dense Hard Sphere Systems
S. Fritzsche, R. Haberlandt, H.G. Michalik, A.S. Cukrowski,
Chemical Physics Letters 259(1996)331-335
MD-Simulation of Diffusion of Methane in Zeolites of Type LTA
S. Fritzsche, M. Gaub, R. Haberlandt, G. Hofmann,
Journal of Molecular Modeling 2(1996)286-292
Methane Diffusion in Zeolites of Structure Type LTA in Dependence on Physical and Chemical Parameters - an MD Study
S. Fritzsche, M. Gaub, R. Haberlandt, G. Hofmann, J. Kärger, M. Wolfsberg,
Studies in Surface Science and Catalysis, 105(1997)1859-1866
MD Simulations of Zeolites. Lattice Properties and Diffusion,
S. Fritzsche, R. Haberlandt, G. Hofmann, K. Heinzinger and M. Wolfsberg,
8. Deutsche Zeolithtagung, Berlin, 4.-6. März 1996, Abstractband
Nonequilibrium MD of Diffusion in Zeolites,
M. Gaub, S. Fritzsche, R. Haberlandt,
8. Deutsche Zeolithtagung, Berlin, 4.-6. März 1996, Abstractband

1995
An MD Study on the Correlation Between Transport Diffusion and Self-Diffusion in Zeolites
S. Fritzsche, R. Haberlandt, J. Kärger
Z. phys. Chem. 189 (1995) 211 - 220
Influence of exchangeable cations on the diffusion of neutral diffusants in zeolites of type LTA. An MD study.
S. Fritzsche, R. Haberlandt, J. Kärger, H. Pfeifer, K. Heinzinger, M. Wolfsberg
Chem. Phys. Lett. 242 (1995) 361 - 366
Monte Carlo Simulations of Associating Fluids in Restricted Geometries
R. Haberlandt, H.L. Vörtler, M. Kettler
Poster, International Conference on Complex Fluids and Monte Carlo Methods, Hong Kong (27.07.-29.07.1995), Abstracts 64
Transport Processes in Zeolites - Theory, Computer Simulation and Visualization
S. Fritzsche, R. Haberlandt, M. Gaub, G. Hofmann
Vortrag auf der 19th IUPAP International Conference on Statistical Physics, 31.07.-04.08.1995, Xiamen/China, Abstracts 124

1994
Statistical Treatment of Chemical Reactions far from Equilibrium
R. Haberlandt
Proceedings of the Third International Symposium Far-From-Equilibrium Dynamics Of Chemical Systems, Borki/Poland, Sept. 1993, World Scientific, 1994 pp. 272 - 282
On Nonequilibrium Corrections to the Rate Constant of Thermally Activated Bimolecular Chemical Reaction in Gas Phase
A.S. Cukrowski, J. Gorecki, S. Fritzsche
Proceedings of the Third International Symposium Far-From-Equilibrium Dynamics Of Chemical Systems, Borki/Poland, Sept. 1993, World Scientific, 1994 pp. 329 - 341
MD - Simulation des Stofftransportes in verschiedenen Zeolithen der Struktur LTA
R. Haberlandt, S. Fritzsche, J. Kärger, H. Pfeifer, M. Waldherr-Teschner
8. Workshop Molecular Modelling, TH Darmstadt 10.-11.05.1994, Proc. p. 11
An MD study of methane diffusion in zeolites of structure type LTA
R. Haberlandt, S. Fritzsche, J. Kärger, H. Pfeifer, M. Waldherr-Teschner
in Zeolites and Related Microporous Materials: State of the Art 1994, J. Weitkamp, H.G. Karge, H. Pfeifer, W. Höldrich (Eds.), Studies i Surface Science and Catalysis, Vol. 84, 1994, Elsevier Science B. V., p. 2139 - 2146
The influence of changes in the framework on the diffusion in zeolites. Molecular dynamics simulations
S. Fritzsche
Phase Transitions 52 (1994) 169 - 190
Relaxation of Translational Energy in Binary Mixtures of Dense Hard Sphere Systems
A.S. Cukrowski, S. Fritzsche, R. Haberlandt
Ann. Physik 3 (1994) 599 - 608
Synergistic effects in bimolecular reactions in a dilute gas
A.S. Cukrowski, S. Fritzsche, W. Stiller
Chem. Phys. 181 (1994) 7 - 14

1993
Nonequilibrium Effects in a Bimolecular Chemical Reaction in a Dilute Gas
A.S.Curkowski, S.Fritzsche, J.Popielawski
Acta Physica Polonica A 84(1993)369
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On the diffusion mechanism of methane in a cation-free zeolite of type ZK4
S.Fritzsche, R.Haberlandt, J. Kärger, H.Pfeifer, K. Heinzinger
Chemical Physics 174(1993)229-236
erste Seite: 750x1057x16 (90k)
Volume-Explicit Perturbed Hard-Sphere Equation of State for Dense Gases at High Pressures
I.Nezbeda, H.-L.Vörtler
Ber. Bunsenges. Phys. Chem. 97(1993)128
erste Seite: 750x1113x16 (81k)
The Lennard-Jones Fluid Revisited: Computer Simulation Results
K.Aim, J.Kolafa, I.Nezbeda, H.-L.Vörtler
Molecular Simulations 11(1993)305-319
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The Lennard-Jones Fluid Revisited: New Thermodynamic Data and New Equation of State
K.Aim, J.Kolafa, I.Nezbeda, H.-L.Vörtler
Fluid Phase Equilibria 83(1993)15-22
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Molekulartheoretische Aussagen zum Transport- und Lösungsverhalten im Untergrundmaterial
R.Haberlandt, J.Heybey, H.Schmid, H.-L.Vörtler
erste Seite: 750x1018x16 (56k)
Molekulartheoretische Aussagen zum Transport- und Lösungsverhalten im Untergrundmaterial
III. Computersimulationen zufällig gepackter Materialien
R.Haberlandt, J.Heybey, H.Schmid, H.-L.Vörtler
erste Seite: 750x1159x16 (81k)
Molekulartheoretische Aussagen zum Transport- und Lösungsverhalten im Untergrundmaterial
R.Haberlandt, J.Heybey, H.-L.Vörtler
Ber. 2.Statusseminar Deponieuntergrund 25. - 27. Nov. 1992, BGR Hannover 1993, S. 553 - 574
erste Seite: 750x1061x16 (65k)
On the Diffusion Mechanism of Methane in Small Pore Zeolites
S.Fritzsche, R.Haberlandt, J. Kärger, H.Pfeifer, K. Heinzinger
Postervortrag beim 7. Workshop Molecular Modelling, TH Darmstadt am 08.05.93 (Abstracts 38)
Isotope effects under real and extreme conditions
R.Haberlandt, J. Heybey, H. Schmid, H.L. Vörtler
Proc. Conf. Processes at Surfaces, Univ. California, Irvine, U.S.A., 1993
Chemical potentials of high density Lennard-Jones fluids in the vapour liquid coexistence range from MC simulations
H.L. Vörtler
Verhandlg. der Dt. Phys. Ges. 17A (1993) 965
On the Diffusion Mechanism of Methane in a Cation Free Zeolite of Type ZK4
S.Fritzsche, R.Haberlandt, J. Kärger, H.Pfeifer, K. Heinzinger
Chem. Phys. 174 (1993) 229 - 236
Volume-explicit equations of state for dense gases at high pressure
H.L. Vörtler, I. Nezbeda
Ber. Bunsenges. Phys. Chem. 97 (1993) 128
The Lennard-Jones fluid revisited: New thermodynamic data and new equation of state
K. Aim, J. Kolafa, I. Nezbeda, H.L. Vörtler
Fluid Phase Equil. 83 (1993) 15
The Lennard-Jones fluid revisited: Computer simulation results
K. Aim, J. Kolafa, I. Nezbeda, H.L. Vörtler
Molec. Simulation 11 (1993) 5
Nonequilibrium Effects in a Bimolecular Chemical Reaction in a Dilute Gas
A.S. Cukrowski, S. Fritzsche, J. Popielawski
Acta Physica Polonica 84 (1993) 369-382

1992
Perturbation of the thermal equilibrium by a simple chemical reaction
A.S.Curkowski, S.Fritzsche, J.Popielawski
Physica A 188(1992)344-349
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Theory of Translational Energy Relaxation in Binary Mixtures of Dilute Gases with Chemical Reaction
A.S.Curkowski, S.Fritzsche, J.Popielawski
Acta Physica Polonica A 82(1992)1005
erste Seite: 750x1285x16 (82k)
An MD simulation on the applicability of the diffusion equation for molecules adsorbed in a zeolite
S.Fritzsche, R.Haberlandt, J. Kärger, H.Pfeifer, K. Heinzinger
Chemical Physics Letters 198(1992) 283 - 287
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Zur Diffusion von adsorbiertem Methan in Zeolithporen. Ergebnisse von MD-Simulationen
S.Fritzsche, R.Haberlandt, J. Kärger, H.Pfeifer
6. Workshop Molecular Modelling 1992 Darmstadt (Abstracts 54)
The Validity of the Diffusion Equation for Particles Adsorbed in a Zeolite - A Molecular Dynamics Study
S.Fritzsche, R.Haberlandt
Int. Conf. Stat. Phys. (Abstracts), Berlin 1992 385
Monte Carlo simulations of chemical potentials in fluids of high density
H.L. Vörtler, I. Nezbeda
Int. Conf. Stat. Physics (Abstracts), Berlin 1992, 400
Volume-explicit equations of state and the excess volume of mixing for gases at high pressures
H.L. Vörtler
56. Bunsenkolloquium, 10.-11. September 1992 Merseburg (Abstractband S.19)
On Diffusion Processes in Confined Pores, Methan in a Zeolite - A Molecular Dynamics Study
S.Fritzsche, R.Haberlandt
56. Bunsenkolloquium, 10.-11. September 1992 Merseburg (Abstractband S.40)

1991
Relaxation of Translational Energy in Binary Mixtures of Dilute Gases Composed of Hard Spheres
A.S.Curkowski, S.Fritzsche
Annalen der Physik 7.Folge,Band 48, Heft 6(1991)377-386
erste Seite: 750x1131x16 (84k)
Nonequilibrium Chemical and Thermal Effects in a Bimolecular Chemical Reaction in a Dilute Gas
A.S. Cukrowski, S. Fritzsche, J. Popielawski,
Proceedings of the International Symposium Far-from-Equilibrium Dynamics of Chemical Systems, Swindo, (Poland 3 - 7 September 1990) eds. J. Popielawski and J. Gorecki, World Scientific, Singapore, New York, London, Hong Kong 1991, pp. 91 - 115
Micro Potential Method for the Estimation of Thermodynamic Functions of Dense Fluids
H. Schmid, J. Heybey, R. Haberlandt
Physica 172 (1991) 405 - 431
Investigations of a Bimolecular Chemical Reaction with Negative Arrhenius Activation Energy in a Dilute Gas
A.S. Cukrowski, J. Gorecki S. Fritzsche, J. Popielawski,
Proceedings of the International Symposium Far-from-Equilibrium Dynamics of Chemical Systems, Swindo, (Poland 3 - 7 September 1990) eds. J. Popielawski and J. Gorecki, World Scientific, Singapore, New York, London, Hong Kong 1991, p. 390
MD - Simulation der Diffusion von CH4 in einem Modell - Zeolithen
S. Fritzsche, R. Haberlandt, K. Heinzinger, J. Kärger, H. Pfeifer
5. Workshop Molecular Modelling, TH Darmstadt 08.05.1991 (Abstract)

1990
Molecular - Dynamics Consideration of the Mutual Thermalization of Guest Molecules in Zeolites
S.Fritzsche, R.Haberlandt, J.Kärger, H.Pfeifer, M.Wolfsberg
Chemical Physics Letters 171(1990)109 - 113
erste Seite: 750x1057x16 (71k)
Computerized Simulation of Isotope Separation by Capilary Flow of Gases
S.Fritzsche
Proc. 5th Working Meeting Isotopes in Nature (1990) pp. 691 - 698
Influence of composition and state conditions on isotope exchange factor in dense gelogical systems
H.Schmid, J.Heybey, H.L. Vörtler
Proc. 5th Working Meeting Isotopes in Nature (1990) pp. 711 - 722
Intermolecular interaction contributions to thermodynamic isotope effects: High density fluid isochores
H.L. Vörtler, J.Heybey
Proc. 5th Working Meeting Isotopes in Nature (1990) pp. 699 - 710
Effect of pressure on isotope fractionation in the system CaO - MgO - SiO2 - C - H - O
J.Heybey, U. Wand
Proc. 5th Working Meeting Isotopes in Nature (1990) pp. 723 - 734
Statistical and Kinetic Approach to Plasma Chemistry
R. Haberlandt, W. Stiller
Ber. d. Bunsenges. Phys. Chem. 94 (1990) 1331 - 1334
Volume - explicit equation of state and access volume of mixing of fused hard sphere fluids
H.L. Vörtler, I. Nezbeda
Ber. d. Bunsenges. Phys. Chem. 94 (1990) 559
The Effect of a Chemical Reaction on the Relaxation of Energy in Binary Mixtures of Dilute Gases Composed of Reacting Hard Spheres
A.S. Cukrowski, S. Fritzsche, J. Popielawski
in Teoria Kinetyki Chemicznej, ed. J. Popielawski, Proceedings Inst. for Chemical Physics of the Polish Academy of Sciences, Warsaw 1990, pp. 63 - 74
G.D.R. Isotope Research in Queen Maud Land
R. Haberlandt
Geod. geophys. Veröff., Reihe I, Berlin (1990) 16, 299 - 300
Nonclassical contributions to the behaviour of geological fluids
J. Heybey, H. Schmid
3rd Liblice Conference on Statistical Mechanics of Liquids, Abstr. Paper 12, Bechyné CSFR, May/June 1990
Quantum corrections and isotope effects on nearly classical fluids
J. Heybey
Abstr.vol. 4th Rostock Conference on Classical Liquids and Solutions, September 3 - 6, 1990, 43 - 45
Micro potential method for the estimation of thermodynamic functions of dense fluids
H. Schmid
Abstr.vol. 4th Rostock Conference on Classical Liquids and Solutions, September 3 - 6, 1990, 103
Volume-explicit equation of state for supercritical molecular fluids
H.L. Vörtler
Abstr.vol. 4th Rostock Conference on Classical Liquids and Solutions, September 3 - 6, 1990, 2pp


Gerd Hofmann, 17.07.96