2023
S. Samrand, F. Keil et al.
Evolution paths from gray to turquoise hydrogen via catalytic steam methane reforming: Current challenges and future developments, Renewable and Sustainable Energy Reviews 183 (2023): 113392, https://doi.org/10.1016/j.rser.2023.113392
2021
J. Ekka, S. N. Upadhyay, F. Keil, S. Pakhira
Unveiling the role of 2D monolayer Mn-doped MoS₂ material: toward an efficient electrocatalyst for H₂ evolution reaction, Physical Chemistry Chemical Physics 24 (1): 265-280 (2022-01-07), doi: 10.1039/d1cp04344g
B.C. Bukowski, F. J. Keil, P. I. Ravikovitch, G. Sastre, R. Q. Snurr, M.-O. Coppens
Connecting theory and simulation with experiment for the study of diffusion in nanoporous solids. Adsorption (2021) 27:683-760; doi: 10.1007/s10450-021-00314-y
S. Arnifard, A. T. Bell, F. J. Keil, A. Heyden
Kinetic modeling of nitrous oxide decomposition on Fe-ZSM-5 in the presence of nitric oxide-based on parameters obtained from first-principles calculations, Catal. Sci. & Technol.; doi: 10.1039/d1cy00252j
S. Saeidi, S. Najari, V. Hessel, K. Wilson, F. J. Keil, P. Concepción, S. L. Suib, A. E. Rodrigues
Recent advances in CO2 hydrogenation to value-added products - Current challenges and future directions, Progress in Energy and Combustion Science 85 (2021), paper: 100905, doi: 10.1015/j.pecs.2021.10095
2020
D. Chaykin, C. Jansson, F. J. Keil, M. Lange, K. T. Ohlhus, S. M. Rump
Rigorous Lower Bounds for the Ground State Energy of Molecules by Employing Necessary N-Representability Conditions; J. Chem, Theory Comput. 16 (12) (2020), 7342-7356
S. Najari, S. Saeidi, G. Gróf, F. J. Keil, A. E. Rodrigues
Kinetic parameters estimation via dragonfly algorithm (DA) and comparison of cylindrical and spherical reactors performance for CO2 hydrogenation to hydrocarbons; Energy Conversion and Managment 226 (2020) paper: 113550; doi: 10.1016/j.enconman.2020.113550
D. F. Rivas, F. J. Keil et al.
Process intensification education contributes to sustainable development goals. Part 2, Education for Chemical Engineers 32 (2020), 15-24
D. F. Rivas, F. J. Keil et al.
Process intensification education contributes to sustainable development goals. Part 1, Education for Chemical Engineers 32 (2020), 1-14
X. Liu, Q. Zhang, G. Ye, J. Li, P. Li, X. Zhou, F. J. Keil
Deactivation and regeneration of Claus catalyst particles unraveled by pore network model, Chemical Engineering Science 211 (2020) 115303
2019
A. Argönül, F. Keil
Ethylene hydrogenation in pellets with different pore structures, measured in a one-sided single-pellet reactor, Int. J. Chem. React. Eng., doi:10.1515/ijcre-2018-0166
G.Ye, H. Wang, X. Zhou, F.J. Keil; M.-O. Coppens, W. Yuan
Optimizing Catalyst Pore Network Structure in the Presence of Deactivation by Cocking, AIChE J, doi:10.1002/aic.16687
X. Liu, H. Wang, G. Ye, X. Zhou, F.J. Keil
Enhanced performance of catalyst pelletes for methane dry reforming by engineering pore network structure, Chem. Eng. J. 373 (2019), 1389-1396, doi:10.1016/j.cej.2019.03.125
S. Bendt, Y. Dong, F.J. Keil
Diffusion of Water and Carbon Dioxide and Mixtures Thereof in Mg-MOF-74, J. Phys. Chem. C 123 (2019), 8212-8220, doi10.1021/acs.jpcc.8b08457
2018
F.J. Keil
Molecular Modelling for Reactor Design, Annu. Rev. Chem. Biomol. Eng. 9 (2018), 201-227
2017
F.J. Keil
Process Intensification; Reviews in Chemical Engineering. 32 (2017), 135-200, online: 19. Dez. 2017; doi: 10.1515/revce-2017-0085
M. Hovestadt, S. Bendt, S. S. Mondal, K. Behrens, F. Reif, M. Döpken, H.-J. Holdt, M. Hartmann, F. J. Keil
Experimental and Theoretical Analysis of the Influence of Different Linker Molecules in Imidazolate Frameworks Potsdam (IFP-n) on the Separation of Olefin–Paraffin Mixtures, Langmuir 33 (2017), 11170-11179
2016
M. Ajmal, G. Fieg, F. Keil
Analysis of process intensification in enzyme catalyzed reactions using ultrasound, Chem. Eng. & Processing 110 (2016), 106-113
S. Bendt, M. Hovestadt, U. Böhme, C. Paula, M. Döpken, M. Hartmann, F.J. Keil
Olefin/Paraffin separation potential of ZIF-9 and ZIF-71: A combined experimental and theoretical study, European Journal of Inorganic Chemistry (EurJIC), 2016 (2016), 4440-4449
B. Ma, X. Tong, C. Guo, X. Guo, X. Guo, F. J. Keil
Pyrite nanoparticles: An earth-abundant mineral catalyst for activation of molecular hydrogen and hydrogenation of nitroaromatics, RSC Adv. 6 (2016), 55220-55224
J.G. Pereira da Silva, H.A. Al-Qureshi, F. Keil, R. Janssen
A dynamic bifurcation criterion for thermal runaway during the flash sintering of ceramics, J. Eur. Ceram. Soc. 36 (2016), 1261-1267
Y. Dong, F.J. Keil, O. Korup, F. Rosowski, R. Horn
Effect of the catalyst pore structure of fixed-bed reactor performance of partial oxidation of n-butane: A simulation study, Chem. Eng. Sci. 142 (2016), 299-309
2015
D.C. Tranca, P.M. Zimmerman, J. Gomes, D. Lambrecht, F.J. Keil, M. Head-Gordon, A.T. Bell
Hexane Cracking on ZSM-5 and Faujasite Zeolites: a QM/MM/QCT study, J. Phys. Chem. C 119 (2015), 28836-28853
T. Titze, A. Lauerer, L. Heinke, C. Chmelik, N.E.R. Zimmermann, F.J. Keil, D. Ruthven, J. Kärger
Transport in Nanoporous Materials Including MOFs: The Applicability of Fick's Laws, Angew. Chemie Int. Ed. 54 (2015), 14580-14583
D. Tranca, F.J. Keil, I. Tranca, M. Calatayud, S. Dzwigaj, M. Trejda, F. Tielens
Methanol oxidation to formaldehyde on VSiBEA zeolite: A combined DFT/vdW/Transition Path Sampling and Experimental Study, J. Phys. Chem. C., 119 (2015), 13619-13631
2014
S. Jakobtorweihen, A. Chaides Zuniga, T. Ingram, T. Gerlach, F.J. Keil, I. Smirnova
Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics and COSMOmic, J. Chem. Phys. 141 (2014), 045102-1/12
A.N. Rudenko, S. Bendt, F.J. Keil
Multiscale Modeling of Water in Mg-MOF-74: From Electronic Structure Calculations to Adsorption Isotherms, J. Phys. Chem. C 118 (2014), 16218-16227
2013
D. Tranca, F.J. Keil
Ab initio molecular dynamics studies of chemical reactions, J. Chem. Technol. Metall. 48 (2013), 437-444
A.N. Rudenko, F.J. Keil, M.I. Katsnelson, A.I. Lichtenstein
Exchange interactions and frustrated magnetism in single-side hydrogenated and fluorinated graphene, Phys. Rev. B 88 (2013), 081405(R)-1/4
S.A. Nikolaev, V.G. Mazurenko, A.N. Rudenko
Influence of magnetic order on phonon specra of multiferroic orthorhombic YMnO3, Solid State Commun. 164 (2013), 16-21
T. Ingram, S. Storm, L. Kloss, T. Mehling, S. Jakobtorweihen, I. Smirnova
Prediction of micelle/water and liposome/water partition coefficients based on molecular dynamics simulations, COSMO-RS, and COSMOmic, Langmuir 29 (2013), 3527-3537
N.E.R. Zimmermann, T. Zabel, F.J.Keil
Transport into nanosheets: Diffusion Equations Put to Test, J. Phys. Chem. C 117 (2013), 7384-7390
N. Hansen, F.J. Keil
Multiscale approaches for modeling hydrocarbon conversion reactions in zeolites, Chem. Ing. Techn. 85 (2013), 413-419
S. Jakobtorweihen, T. Ingram, I. Smirnova
Combination of COSMOmic and Molecular Dynamics Simulations for the Calculation of Membrane-Water Partition Coefficients, J. Comput. Chem., doi:10.1002/jcc.23262
F.J. Keil
Oxidation goes soft, Nature Chemistry 5 (2013), 91-92
F.J. Keil
Complexities in Modeling of Heterogeneous Catalytic Reactions, Comput. Math Appl. (CAMWA) 65 (2013), 1674-1697, doi:10.1016/j.camwa.2012.11.023
B. Kniazev, F.J. Keil
Verhalten von Blasen in Blasensäulen mit Bodenschwinger, Chem. Ing. Techn. 85 (2013), 299-302
2012
P.M. Zimmerman, D. Tranca, J. Gomes, D.S. Lambrecht, M. Head-Gordon, A.T. Bell
Ab Initio Simulations reveal that Reaction Dynamics strongly affect product selectivity of the cracking of alkanes over H-MFI, J. Am. Chem. Soc. 134 (2012) 19468-19476
D.C. Tranca, N. Hansen, J.A. Swisher, B. Smit, F.J. Keil
A combined density functional theory and Monte Carlo analysis of monomolecular cracking of light alkanes over H-ZSM-5, J. Phys. Chem. C 116 (2012), 23408-23417
J. Liang, G. Fieg, F.J. Keil, S. Jakobtorweihen
Adsorption of proteins onto ion-exchange chromatographic media: A molecular dynamics study, Ind. Eng. Chem. Res. 51 (2012), 16049-16058
N.E.R. Zimmermann, B. Smit, F.J. Keil
Predicting local transport coefficients at solid-gas interfaces, J. Phys. Chem. C, 116 (2012), 18878-18883
A.N. Rudenko, F.J. Keil, M.I. Katsnelson, A.I. Lichtenstein
Adsorption of cobalt on graphene: Electron correlation effects from a quantum chemical perspective, Phys. Rev. B 86 (2012), 075422-1/11
N.E.R. Zimmermann, S.P. Balaji, F.J. Keil
Surface Barriers of Hydrocarbon Transport Triggered by Ideal Zeolite Structures, J. Phys. Chem. C 116 (2012), 3677-3683
N. Hansen, F. J. Keil
Multiscale modeling of reaction and diffusion: From the molecular level to the reactor, Soft Mater. 10 (2012), 178-201, doi:10.1080/1539445X.2011.599708
F.J. Keil
Multiscale Modeling in Computational Heterogeneous Catalysis, Top. Curr. Chem. 307 (2012), 69-108
2011
F.J. Keil, N.E.R. Zimmermann
Transport Barriers as Triggered by the Idealized Microscopic Crystal Surface and the Role of the Evaluation Protocol of Diffusion Experiments, Diffusion-Fundamentals.org 16 (2011), 76
F.J. Keil
Modellierung von heterogen-katalysierten Reaktionen in porösen Medien, Chem. Ing. Tech. 83 (2011), 2188-2210
T. Brüggemann, F.J. Keil
Theoretical Investigation of the Mechanism of the Selective Catalytic Reduction of Nitrogen Oxide with Ammonia on the Fe-Form Zeolites, J. Phys. Chem. C 115 (2011), 23854-23870, doi.org/10.1021/jp206931z
F.J. Keil
Modeling Reactions in Porous Media in: O. Deutschmann (Ed.) Modeling and Simulation of Heterogeneous Catalytic Reactions from the Molecular Process to the Technical System, Wiley-VCH, p. 149-186 (2011)(book)
V.V. Mazurenko, S.N. Iskakov, M.V. Valentyuk, A.N. Rudenko, A.I. Lichtenstein
Orbital-selective conductance of Co adatom on the Pt(111) surface, Phys. Rev. B 84 (2011), 193407-1/5
K.U. Kholmatov, F.J. Keil
Monte Carlo simulations of phase equilibria of binary mixtures containing methane, ethane, n-pentane, nitrogen and oxygen comparison with experimental measurements and predictions of Peng-Robinson EOS and Perturbed-Chain SAFT, J. Univ. of Chem. Techn. & Metallurgy 46 (2011), 267-274
T.C. Brüggemann, D.G. Vlachos, F.J. Keil
Microkinetic modeling of th fast selective catalytic reduction of nitrogen oxide with ammonia on H-ZSM-5 based on first principles, J. Catal. 283 (2011), 178-191
A.N. Rudenko, F.J. Keil, M.I. Katsnelson, A.I. Lichtenstein
Local interfacial interactions between amorphous SiO2 and supported graphene, Phys. Rev. B 84 (2011), 085438-1/9
N.E.R. Zimmermann, M. Haranczyk, M. Sharma, B. Liu, B. Smit, F.J. Keil
Adsorption and Diffusion in Zeolites: The Pitfall of Isotopic Crystal Structures, Mol. Sim. online: http://dx.doi.org/10.1080/08927022.2011.562502
D.C. Tranca, F.J. Keil
First-principles investigation of the adsorption of 2,5 pyridine di-carboxidic acid onto the Cu(011) surface, J. Chem. Phys. 34 (2011), 104708-1/15
T. Brüggemann, F.J. Keil
Theoretical Investigation of the Mechanism of the Oxidation of Nitrogen Oxide on Iron-Form Zeolites in the Presence of Water, J. Phys. Chem. C 115 (2011), 2114-2133, doi.org/10.1021/jp1096458
A.N. Rudenko, F.J. Keil, M.I. Katsnelson, A.I. Lichtenstein
Graphene adhesion on mica: Role of surface morphology, Phys. Rev. B 83 (2011) 045409-1/6
2010
V.V. Mazurenko, S.N. Iskakov, A.N. Rudenko, V.I. Anisimov, A.I. Lichtenstein
Renormalized spectral function for Co adatom on the Pt(111) surface, Phys. Rev. B 82 (2010), 193403-1/4
N. Hansen, T. Kerber, J. Sauer, A.T. Bell, F.J. Keil
Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study, J. Amer. Chem. Soc. (JACS) 132 (2010), 11525-11538; doi10.1021/ja102261m
F.J. Keil
Temperature and Pore Size Effects on Diffusion in Single-Wall Carbon Nanotubes, J. of the University of Chem. Technology & Metallurgy 45 (2010), 161-168
A.N. Rudenko, F.J. Keil, M.I. Katsnelson, A.I. Lichtenstein
Adsorption of diatomic halogen molecules on graphene: A van der Walls density functional study, Phys. Rev. B 82 (2010), 035427-1/7
F.J. Keil
Modellierung von Adsorption, Diffusion und katalysierte Reaktionen in porösen Medien, Chem.-Ing.-Tech. 82 (2010), 881-890
T. Brüggemann, F.J. Keil, S. Balayi, M.-D. Przybylski
Theoretical Investigation of the Mechanism of the Selective Catalytic Reduction of Nitrogen Dioxide with Ammonia on H-form Zeolites and the Role of Nitric and Nitrous Acid as Intermediates, J. Phys. Chem. 114 (2010), 6567-6587
N. Hansen, R. Krishna, J.M. van Baten, A.T. Bell, F.J. Keil
Reactor simulation of benzene ethylation and ethane dehydrogenation catalyzed by ZSM-5: A multiscale approach, Chem. Eng. Sci. 65 (2010), 2472-2480
S.J. Swisher, N. Hansen, T. Maesen, F.J. Keil, B. Smit, A.T. Bell
Theoretical Simulation of n-Alkane Cracking on Zeolites, J. Phys. Chem. C 114 (2010), 10229-10239
N.E.R. Zimmermann, B. Smit, F.J. Keil
On the Effects of the External Surface on the Equilibrium Transport in Zeolite Crystals, J. Phys. Chem. C 114 (2010), 300-310
T. Nanok, S. Vasenkov, F.J. Keil, S. Fritzsche
Molecular Dynamics simulation of the concentration dependence of the self-diffusivity of methanol in NaX zeolite, Microporous and Mesoporous Mater. 29 (2010), 176-181
2009
T. Brüggemann, F.J. Keil
Theoretical Investigation of the Mechanism of the Selective Catalytic Oxidation of Ammonia on H-form Zeolites, J. Phys. Chem. C, 113 (2009), 13860-13876
C. Lazo, F.J. Keil
Thermodynamics from first-principles; Phase diagram of oxygen adsorbed on Ni(111) and thermodynamic properties, Phys. Rev. B 79 (2009), 245418-1/18
S. Jakobtorweihen, F.J. Keil
Adsorption of alkanes, alkenes, and their mixtures in single-walled carbon nanotubes and bundles, Mol. Sim. 35 (2009), 90-99
N. Hansen, R. Krishna, J.M. van Baten, A.T. Bell, F.J. Keil
Analysis of diffusion limitation in the alkylation of benzene over H-ZSM-5 by combining quantum chemical calculations, molecular simulations, and continuum approach, J. Phys. Chem. C 113 (2009), 235-246
F.J. Keil
Molecular Simulation of Adsorption in Zeolites and Carbon Nanotubes (in: L. J. Dunne, G. Manos (Eds.): Adsorption and Phase Behaviour in Nanochannes and Nanotubes), Springer Verlag (Heidelberg) 2009, p. 9-40
2008
A. Argönül, F.J. Keil
An Alternative Procedure for Modeling of Knudsen Flow and Surface Diffusion, Periodica Polytechnica, Chemical Engineering, 52/2 (2008), 37-55
T. Brüggemann, F.J. Keil
Theoretical Investigation of the Mechanism of the Selective Catalytic Reduction of Nitric Oxide with Ammonia on H-form Zeolites, J. Phys. Chem. C 112 (2008), 17378-17387
D. Khashimova, F.J. Keil, K. Kholmatov
Alkanes in Zeolites - Molecular Simulations, Empirical Isotherms, Mixtures, J. Univ. Chem. Technol. & Metallurgy 43 (2008), 335-344
N. Hansen, T. Brüggemann, A.T. Bell, F.J. Keil
Theoretical investigation of benzene alkylation with ethylene over H-ZSM-5, J. Phys. Chem. C 112 (2008), 15402-15411
F.J.Keil
Simulation of Adsorption and Phase Transitions of Gases on Metal Surfaces, J. Univ. Chem. Technology & Metallurgy 43 (2008), 19-28
2007
C. Jansson, C. Chaykin, C. Keil
Rigorous error bounds for the optimal value in semidefinite programming, SiAM J. Numer. Anal. 46 (2007), 180-200
K. Wilke, K. Wick, F.J. Keil, K.-P. Wittern, R. Wepf, S.S. Biel
A strategy for correlative microscopy of large skin samples towards a holistic view of axially skin complexity, Experimental Dermatology 17 (2007), 73-80
I. Michinev, F.J. Keil, S. Stoyanov
Some New Heuristic Algorithms for Global Optimization, J. Univ. of Chem. Technol. & Metallurgy 42 (2007), 399-406
A. Argönül, L. Argönül, F.J. Keil
The inconsistency in modeling surface diffusion with adsorption equilibrium, J. University of Chemical Technology & Metallurgy, 42 (2007), 181-186
N. Hansen, F.A.B. Agbor, F.J. Keil
New force fields for nitrous oxide and oxygen and their application to phase equilibria simulations, Fluid Phase Equil. 259 (2007), 180-188 *)
N.E.R. Zimmermann, S. Jakobtorweihen, E. Beerdsen, B. Smit, F.J. Keil
In-depth study of the influence of host-framework flexibility on the diffusion of small gas molecules in one-dimensional zeolitic pore systems, J. Phys. Chem. C 111 (2007), 17370-17381
Addition/Correction: J. Phys. Chem. C 114 (2010), 15546
S. Jakobtorweihen, C.P. Lowe, F.J. Keil, B. Smit
Diffusion of Chain Molecules and Mixtures in Carbon Nanotubes: The Effect of Host Lattice Flexibility and Theorey of Diffusion in the Knudsen Regime, J. Chem. Phys. 127 (2007), 024904-1/11
N. Hansen, A. Heyden, A.T. Bell, F.J. Keil
Microkinetic modelling of nitrous oxide decomposition on binuclear oxygen bridged iron sites in Fe-ZSM-5, J. Catal. 248 (2007), 213-225
F.J. Keil, S. Stoyanov, S.Y. Yordanov
Improved Heuristic Rules for the Price Algorithm of Global Optimization, : Appl. Comput. Sci. 15 (2007), 63-82
F.J. Keil
Modelling of Process Intensification (Ed.) (Book), VCH (2007)
N. Hansen, A. Heyden, A.T. Bell, F.J. Keil
A reaction mechanism for the nitrous oxide decomposition on binuclear oxygen bridged iron sites in Fe-ZSM-5, J. Phys. Chem. C, 111 (2007), 2092-2101
2006
S. Jakobtorweihen, N. Hansen, F.J. Keil
Combining Reactive and Configurational-Bias Monte Carlo: Confinement Influence on the Propene Metathesis Reaction System in Various Zeolites, J. Phys. Chem. 125 (2006), 224709-1/9
S. Jakobtorweihen, F.J. Keil, B. Smit
Temperature and size effects on diffusion in carbon nanotubes, J.Phys. Chem. B, 110 (2006), 16332-16336
A. Heyden, N. Hansen, A.T. Bell, F.J. Keil
Nitrous oxide decomposition over Fe-ZSM-5 in the presence of nitric oxide: A comprehensive DFT study, J. Phys. Chem. B, 110 (2006), 17096-17114
A. Heyden, F.J. Keil (und 66 weitere Autoren)
Advances in methods and algorithms in a modern quantum chemistry program package, PhysChemChemPhys (PCCP), 8 (2006), 3172-3191
S. Jakobtorweihen, C.P. Lowe, F.J. Keil, B. Smit
A Novel Algorithm to Model the Influence of Host Lattice Flexibility in Molecular Dynamics Simulations - Loading Dependence of Self-Diffusion in Carbon Nanotubes, J. Chem. Phys., 124 (2006), 154706
K. Wilke, R. Wepf, F.J. Keil, K.-P. Wittern, S.S. Biel
Are sweat glands an alternate penetration pathway? Understanding the morphological complexity of the axillary sweat gland apparatus, Skin Pharmacology and Physiology, 19 (2006), 38-49
2005
F.J. Keil, U. Flügge
High Performance Catalytic Tubular Membrane Reactors Owing to Forced Convective Flow Operations, Hung. J. Ind. Chem., 33 (2005), 31-42
S. Jakobtorweihen, M.G. Verbeek, C.P. Lowe, F.J. Keil, B. Smit
Understanding the loading dependency of self-diffusion in carbon nanotubes, Phys. Rev. Lett., 95 (2005), 44501-1/4
A. Heyden, A.T. Bell, F.J. Keil
Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partioned rational function optimization method, J. Chem. Phys., 123 (2005), 224101-1/14
A. Heyden, A. Bell, F.J. Keil
Kinetic modeling of nitrous oxide decomposition on Fe-ZSM-5 based on parameters obtained from first-prinicples calculations, J. Catal., 233 (2005), 26-35
N. Hansen, S. Jakobtorweihen, F.J. Keil
Reactive Monte Carlo and GCMC simulations of the propene metathesis reaction, J. Chem. Phys. 122 (2005), 164705-1/11
M. Kolkowski, F.J. Keil, C. Liebner, D. Wolf, M. Baerns
The temperature scanning plug flow reactor (TSPFR) applied to complex reactions - Oxidative dehydrogenation of propane as an example, Chem. Eng. J., 108 (2005), 219-226
S. Jakobtorweihen, N. Hansen, F.J. Keil
Molecular simulation of alkene adsorption in zeolites, Mol. Phys., 103 (2005), 471-489
A. Heyden, B. Peters, A.T. Bell, F.J. Keil
A comprehensive DFT study of Nitrous Oxide Decomposition over Fe-ZSMN-5, J. Phys. Chem. B, 109 (2005), 1857-1873
2004
D. Fritsch, I. Randjelovic, F. Keil
Application of a forced-flow catalytic membrane reactor for the dimerisation of isobutane, Catalysis Today, 98 (2004), 295-308;116. F.J. Keil, M.-O. Coppens
Dynamic Monte Carlo Simulations of Diffusion and Reaction in Zeolites, in: C.R.A. Catlow, R.A. van Santen, B. Smit (Eds.): Computer Modelling of Microporous and Mesoporous Materials, Academic Press, 2004, pp. 109-127
B. Peters, A. Heyden, A.T. Bell, A. Chakraborty
A growing string method for determining transitions states: Comparison to the nudged elastic band and string methods, J. Chem. Phys., 120 (2004), 7877-7886
F.J. Keil
Molecular Modelling in Chemical Engineering, J. of the Univ. of Chem. Techn. and Metallurgy Sofia, 39 (2004), 245-262
F.J. Keil
Catalytic Reactions and Reactors, Chem. Eng. Sci., 59 (2004), 5473-5478
2003
V. Kasche, M. de Boer, C. Lazo, M. Gad
Direct observation of intraparticle equilibration and the rate-limiting step in adsorption of proteins in chromatographic adsorbents with confocal laser scanning microscopy, J. Chromatography B, 790 (2003), 115-129
X.-Y. Guo, F.J. Keil
Monte Carlo simulation of first-order diffusion - limited reaction with three-dimensional porous pellets, Chin. J. Chem. Eng. 11 (2003), 472-476
M. Kolkowski, J. Malachowski, F.J. Keil, C. Liebner, D. Wolf, M. Baerns
Influences of heat transport on the determination of reaction rates using the temperature scanning plug flow reactor, Chem. Eng. Sci. 58 (2003), 4903-4909
C. Liebner, D. Wolf, M. Baerns, M. Kolkowski, F. Keil
A High-Speed Method for obtaining kinetic data for exothermic or endothermic catalytic reactions under non-isothermal conditions illustrated for the ammonia synthesis, Appl. Catal. A, 240 (2003), 95-110
A. Beckmann, F.J. Keil
Increasing Yield and Operating Time of SLP-Catalyst Processes by Flow Reversal and Instationary Operation, Chem. Eng. Sci. 58 (2003), 841-847
T. Düren, S. Jakobtorweihen, F.J. Keil, N.A. Seaton
Grand canonical molecular dynamics simulations of transport in geometrically heterogeneous pores, Phys. Chem. Chem. Phys. 5 (2003), 369-375
2002
T. Düren, F.J. Keil, N.A. Seaton
Molecular Simulation of adsorption and transport diffusion of model fluids in carbon nanotubes, Molecular Physics 100 (2002), 3741-3751;102. J.-H. Yun, T. Düren, F.J. Keil, N.A. Seaton
Adsorption of methane, ethane and their binary mixtures on MCM-41: an experimental evaluation of methods for the prediction of adsorption equilibrium, Langmuir, 18 (2002), 2693-2701
K.M. Swamy, F.J. Keil
Fine bubble generation in a column reactor by placement of a diaphragm across a low frequency sound field, Hung. J. Ind. Chem., 30 (2002), 77-79
F.J. Keil, K. Mandel
Parallelization of Iterative Dynamic Programming, (IDP), in R. Luus (Ed.) Recent developments in optimization optimal control, Research Signpost, Trivandrum, pp. 232-334 (2002)
K.M. Swamy, F.J. Keil
Ultrasonic power measurements in the milliwatt region by the radiation force float method, Ultrasonics, Sonochem., 9 (2002), 305-310
J.-H. Yun, T. Düren, N.A. Seaton
Adsorption Equilibrium of CH4-C2H6 Mixtures in Mesoporous Solids: Experiments and Monte Carlo Simulation, Fundamentals of Adsorption, 7 (2002), 185-192
T. Düren, F.J. Keil, N.A. Seaton
Dual-control-volume grand canonical dynamics simulation of transport diffusion of binary mixtures, Fundamentals of Adsorption, 7 (2002), 442-449
A. Heyden, T. Düren, F.J. Keil
Study of Molecular Shape and Non-Ideality Effects on Mixture Adsorption Isotherms of Small Molecules in Carbon Nanotubes: A Monte Carlo Simulation Study, Chem. Eng. Sci. 57 (2002), 2439-2448
2001
A. Heyden, T. Düren, M. Kolkowski, F.J. Keil
Design of a Pressure Swing Adsorption Module based on Carbon Nanotubes as Adsorbent – A Molecular Modeling Approach, Hung. J. Ind. Chem. 29 (2001), 95-104
J. Wood, L.F. Gladden, F.J. Keil
Modelling diffusion and reaction accompanied by capillary condensation using three-dimensional pore networks. 2. Dusty-Gas Model and General Reaction Kinetics, Chem. Eng. Sci. . 57 (2002), 3047-3059
T. Düren, F.J. Keil, N.A. Seaton
Composition-dependent transport diffusion coefficients of CH4/CF4 mixtures in carbon nanotubes by non-equilibrium molecular dynamics simulations, Chem. Eng. Sci. 57 (2002), 1343-1354
E.S. Patmar, B.V. Alexeev, N.I. Koltsov, F.J. Keil
Estimation of the Number of Steady-States of One-Route Catalytic Reactions, Hung. J. Ind. Chem. 29 (2001), 87-90
B.V. Alexeev, N.I. Koltsov, F.J. Keil
Computer Construction of Chemical Reaction Systems, Hung. J. Ind. Chem. 29 (2001), 81-86
N.I. Koltsov, F.J. Keil
Multiplicity of Steady-States and the Shapes of its Exhibiting in Catalytic Reaction Kinetics, Hung. J. Ind. Chem. 29 (2001), 27-34
T. Düren, F.J. Keil
Molecular Modeling of Adsorption in Carbon Nanotubes, Chem. Eng. Technol. 24 (2001), 698-702
F.J. Keil
Development of microkinetic expressions by instationary methods, Stud. Surf. Sci. Catal. 133 (2001), 41-55
A. Garayhi, F.J. Keil
Modeling of Microkinetics in Heterogeneous Catalysis by Means of Frequency Response Techniques, Chem. Eng. J. 82 (2001), 329-346
A. Garayhi, F.J. Keil
Determination of Kinetic Expressions from the Frequency Response of a Catalytic Reactor - Theoretical and Experimental Investigations, Chem. Eng. Sci. 56 (2001), 1317-1325
F. Fergg, F.J. Keil
Diffusion and reactions of multicomponent electrolytes in poly(vinyl alcohol)-hydrogels - Modeling and experiment, Chem. Eng. Sci. 56 (2001), 1305 -1315
F. Fergg, F.J. Keil, H. Quader
Investigations of the Microscopic Structure of Poly(vinyl alcohol) Hydrogels by Confocal-Laser-Scanning-Microscopy. Colloid & Polym. Sci. 279 (2001), 61-67
2000
I. Michinev, S. Stoyanov, F.J. Keil
Investigation and Modification of the Luus-Jaakola Global Optimization Algorithm, Hung. J. Ind. Chem. 28 (2000), 231-239
R. Krishna, M.I. Urseanu, J. Ellenberger, F.J. Keil
Utilisation of bubble resonance phenomena to improve gas-liquid contacting, Naturwisschenschaften 87 (2000), 455-459
K. Poplawski, J. Lichtenberger, F.J. Keil, K. Schnitzlein, M.D. Amiridis
Catalytic Oxidation of 1,2-Cichlorobenzene over Type Perovskites, Catalysis Today 69 (2000), 329-336
T. Düren, F.J. Keil
Molekulare Simulation von Adsorptionsvorgängen in Kohlenstoff-Nanoröhrchen, Chem.-Ing.-Tech. 72 (2000), 833-837
F. Keil, R. Krishna, M.-O. Coppens
Modeling of diffusion in zeolites, Rev. Chem. Eng. 16 (2000), 71-197
X.-Y. Guo, F.J. Keil
Kinetics of N2O catalytic decomposition over three-dimensional fractals, Chem. Phys. Letters 330 (2000), 410-416
A.R. Garayhi, F.J. Keil
Meßmethoden zur Untersuchung von chemischen Kinetiken unter instationären Bedingungen, Chem. Technik (Leipzig) 52 (2000), 80-89
1999
F. Hartig, K. Mandel, F.J. Keil
Parallelization of Iterative Dynamic Programming, Periodica Polytechnica Chem. Eng. 43 (1999), 3-16
F. Keil
Diffusion und Chemische Reaktion, Springer Verlag (Heidelberg) 1999, ISBN: 3-540-66067-4
X.-Y. Guo, F.J. Keil
Monte Carlo simulation of diffusion within three-dimensional pores with irregular walls. Scientific Computing in Chemical Engineering II (SCCE II), Springer, Heidelberg, 1999, S. 82-89
A. Garayhi, F.J. Keil
Simulation of the non-stationary behaviour of fixed-bed reactors for the deter-mination of kinetic expressions in consideration of inhomogeneous concentration profiles inside the catalyst pellets. Scientific Computing in Chemical Engineering II (SCCE II), Springer, Heidelberg, 1999, S. 231-238
S. Dähnke, F.J. Keil
Modeling of pressure fields in various environments including damping effects and change of wave velocity due to the emergence of cavitation bubbles. Scientific Computing in Chemical Engineering II (SCCE II), Springer, Heidelberg, 1999, S. 208-216
F.J. Keil, W. Mackens, H. Voß, J. Werther (Eds.)
Scientific Computing in Chemical Engineering II (2 Vols.), Springer, Heidelberg (1999)
F.J. Keil, K.M. Swamy
Reactors for sonochemical Engineering - Present Status, Rev. Chem. Eng. 15 (1999) 85-155
F.J. Keil
Diffusion and Reaction in Porous Networks; Catalysis Today, 53 (1999), S. 245-258
S. Dähnke, K.M. Swamy, F.J. Keil
A comparative study on the modeling of sound pressure field distributions in a sonoreactor with experimental investigation. Ultrasonics Sonochemistry 6 (1999), 221-226
S. Dähnke, K.M. Swamy, F.J. Keil
Modeling of three-dimensional pressure fields in sonochemical reactors with an inhomogeneous density distribution of cavitation bubbles – comparison of theoretical and experimental results. Ultrasonics Sonochemistry 6 (1999) 31-41
A.R. Garayhi, F.J. Keil
Simulation des instationären Verhaltens von Festbettreaktoren zur Bestimmung kinetischer Gleichungen. Chem.-Ing-Tech. 71 (1999) 230-233
A.R. Garayhi, F.J. Keil
Simulation of the Non-Stationary Behaviour of Packed-Bed Reactors for the Determination of Kinetic Expressions in Consideration of an Inhomogeneous Concentration Profile in the Catalyst Pellets. Chem. Eng. Technol. 22 (1999) 417-420
F. Keil
Review
Methanol-To-Hydrocarbons: Process technology. Microporous and Mesoporous Materials 29 (1999) 49-66
C. Rieckmann, Frerich J. Keil
Simulation and Experiment of Multicomponent Diffusion and Reaction in Three-Dimensional Networks. Chem. Eng. Sci. 54 (1999) 3485-3493
S.W. Dähnke, Frerich J. Keil
Modeling of Linear Pressure Fields in Sonochemical Reactors of various Shapes considering an inhomogeneous Density Distribution of Cavitation Bubbles. Chem. Eng. Sci. 54 (1999) 2865-2872
F.J. Keil, J. Hinderer, A.R. Garayhi
Diffusion and Reaction in ZSM-5 and Composite Catalysts - A Monte-Carlo Approach Applied to the Methanol-To-Olefin Synthesis, Catalysis Today 50 (1999) 637-650
1998
S. Dähnke, F. Keil
Modeling of sound fields in liquids with an inhomogeneous distribution of cavitation bubbles as a basis for design of sonochemical reactors. Chem. Eng. Technol. 21 (1998) 873-877
V.V. Kafarov, V.N. Pisarenko, C.G. Dallos, F. Keil, B. Mayorga, M. Nunez
New Method for Computer Aided Analysis of Steady-State Multiplicity of Catalytic Processes. Computers Chem. Eng. 22 (1998) 659-662
V.V. Kafarov, V.N. Pisarenko, C.G. Dallos, F. Keil, L.A. Duarte
Computer Aided Method for construction of Kinetic Models of Chemical Reactions, Based on Application of Chebyshev-Hermite Polynomials. Computers Chem. Eng. 22 (1998) 663-666
F. Fergg, Frerich J. Keil
Molecular Dynamics Calculations and Monte Carlo simulation of Diffusivities in Aqueous Systems - Application to Nitrate Reduction on Bimetal Catalyst immobilized in Poly(vinyl alcohol)-Hydrogel. Computers Chem. Eng. 22 (1998) S611-S614
S. Dähnke, F.J. Keil
Modeling of Three-Dimensional Linear Pressure in Sonochemical Reactors with Homogeneous and Inhomogeneous Density Distributions of Cavitation Bubbles. Ind. Eng. Chem. Res. 37 (1998) 848-864
S. Dähnke, F.J. Keil
Modellierung von Schallfeldern in inhomogenen Kavitationsblasenfeldern als Grundlage zur Auslegung von sonochemischen Reaktoren, Chem.-Ing.-Tech. 70 (1998) 1300-1303
A.R. Garayhi, U. Flügge-Hamann, F.J. Keil
Modeling of Catalytic Membrane Reactors Operated with Liquids under Instationary Conditions. Chem. Eng. Technol. 21 (1998) 21-25
A.R. Garayhi, U. Flügge-Hamann, F.J. Keil
Modellierung von instationär betriebenen Membran-reaktoren mit katalytisch aktiven Membranen für den Betrieb mit Flüssigkeiten. Chem.-Ing-Tech. 70 (1998) 123-127
1997
J. Theis, D. Fritsch, F. Keil
Catalysis with Non-Porous membranes Loaded with Nanoscale Metallic Clusters. Proceedings of the ESF Network Catalytic Membrane Reactors, Applications and Future Possibilities of Catalytic Membrane Reactors, Turnhout, Oct. 16-17, 1997 (Belgium), 35-40
U. Flügge-Hamann, F. J. Keil
Development of catalytic membranes and studies of using them in a catalytic membrane reactor demonstrated by the example of H2O2-catalysis. Proceedings of the ESF Network Catalytic Membrane Reactors, Applications and Future Possibilities of Catalytic Membrane Reactors, Turnhout, Oct. 16-17, 1997 (Belgium), 85-88
A.R. Garayhi, F.J. Keil
Eine Laboranlage zur Untersuchung instationärer Vorgänge bei variablen Betriebszuständen. Preprints 3. Merseburger Fachtagung. Automatisierung, Meßmethoden und Experimente in der chemischen Reaktionstechnik. Merseburg, 6.-7. Nov. 1997, 177-184
C. Rieckmann, F.J. Keil
Multicomponent Diffusion and Reaction in Three-Dimensional Networks - Theoretical and Experimental results for General Kinetics. Proceedings of „The First European Congress on Chemical Engineering“ (ECCE 1), Florence, 4.-7. Mai 1997, 49-52
F.J. Keil, J. Hinderer, A.R. Garayhi
Diffusion and Reaction in ZSM-5 and Composite Catalysts - Methanol-To-Olefins. Preprints of the Symposium „Advances and Applications of Computational Chemical Modeling to Heterogeneous Catalysis“, Division of Petroleum Chemistry, American Chem. Soc. Meeting, San Francisco, April 13-17, 1997, Vol. 42 (1), pp. 84-86
A.R. Garayhi, F.J. Keil
Multicomponent Diffusion and Reaction in Composite Catalysts - A Monte-Carlo and Dusty-Gas-Model Approach Applied to the Methanol-To-Olefin Synthesis in Zeolites, Periodica Polytechnica, Ser. Chem. Eng. 41 (1997) 57-72
F. Fergg, F J. Keil
Modeling of Diffusion and Reaction Phenomena: Nitrate Reduction on a Bimetal Catalyst immobilized in Poly(Vinyl Alcohol)-Hydrogel, Hung. J. Ind. Chem. 25 (1997) 147-152
C. Rieckmann, T. Düren, F. J. Keil
Interaction of Kinetics and Geometric Structure of Pore Networks in Catalyst Supports - A Percolation Theoretical Approach to Hydrodemetallation, Hung. J. Ind. Chem. 25 (1997) 137-145
A.R. Garayhi, F.J. Keil
Modellierung von Reaktionen mit Volumenänderung in Komposit-Katalysatorpellets am Beispiel der MTO-Synthese in ZSM-5 Zeolithkatalysatoren, Chem-Ing.-Techn. 69(1997) 980-984
C. Rieckmann, F.J. Keil
Multicomponent Diffusion and Reaction in Three-Dimensional Networks - General Kinetics, Ind. Eng. Chem. Res. 36 (1997) 3275-3281
F.J. Keil, S. Dähnke
Numerical Calculation of Scale-Up Effects of Pressure Fields in Sonochemical Reactors - Homogeneous Phase, Hung. J. Ind. Chem. 25 (1997) 71-80
F.J. Keil, S. Dähnke
Numerical Calculation of Pressure Fields in Sonochemical Reactors, Linear Effects in homogeneous phase, Periodica Polytechnica Ser.Chem. Eng. 41 (1997) 41-55
1996
F.J. Keil
Multicomponent Diffusion and Reaction in Microporous Materials, Invited Keynote Lecture, CHISA, Prag, 25.-30. Aug. 1996 (Proceedings) 225-231
F.J. Keil, S. Stoyanov, E. Chunova
Optimization of a Ferrite Production By Fuzzy Iterative Dynamic Programming , Hung. J. Ind. Chem. 24 (1996) 309-314
C. Rieckmann, F.J. Keil
Diffusion and Reaction in Three-dimensional Networks - General Kinetics, Hung. J. Ind. Chem. 24 (1996) 295-301
F.J. Keil
Optimierung verfahrenstechnischer Prozesse, Chem.-Ing.-Techn. 68 (1996) 639-650
F. Keil, S. Dähnke
Numerische Berechnung der Druckfelder in sonochemischen Reaktoren, Chem.-Ing. Techn. 68 (1996) 419-422
C. Rieckmann, F. Keil
Optimization of the Pore Structure of Catalyst supports; in: F. Keil, W. Mackens, H. Voß, J. Werther (Eds.): Scientific Computing in Chemical Engineering, Springer Verlag (Heidelberg) (1996) pp. 198-204
F. Keil
Application of Numerical Methods in Chemical Process Engineering in: F. Keil, W. Mackens, H. Voß, J. Werther (Eds.): Scientific Computing in Chemical Engineering, Springer Verlag (Heidelberg) (1996) pp. 92-110
F.J. Keil
Modeling of Phenomena Within Catalyst Particles; Chem. Eng. Sci. 51 (1996) 1543-1567
J. Hinderer, F.J. Keil
Three-Dimensional Monte Carlo Calculations of Diffusion and Reaction Phenomena in Zeolites; Chem. Eng. Sci. 51 (1996) 2667-2672
F. Hartig, F.J. Keil, V.V. Kafarov
Optimization of Complex Reactions by Mixed-Integer Iterative Dynamic Programming (MIDP); Theoret. Found. Chem. Eng. 30 (1996) 50-60
1995
J. Hinderer, F.J. Keil
Diffusion and Reaction in Composite Catalysts; Hung. J. Ind. Chem. 23 (1995) 207-213
F. Keil, S. Stoyanov, E. Chunova
Fuzzy Models in Process Optimal Control; Hung. J. Ind. Chem. 23 (1995) 201-206
R. Luus, X. Zhang, F. Hartig, F.J. Keil
Use od Piecewise Linear Continuous Optimal Control for Time-Delay Systems; Ind. Eng. Chem. Res. 34 (1995) 4136-4139
F. Hartig, F.J. Keil, R. Luus
Comparison of Optimization Methods for a Fed-Batch Reactor; Hung. J. Ind. Chem. 23 (1995) 141-148
R. Luus, F. Hartig, F.J. Keil
Optimal Drug Scheduling of Cancer Chemotherapy by Direct Search Optimization, Hung. J. Ind. Chem. 23 (1995) 55-58
F. Keil, E. Chunova, S. Stoyanov
Global Optimization Using Iterative Dynamic Programming; Proc. of the workshop System-Modelling-Control, Zakopane, Vol. 1 (1995) 405-410 (ISBN 83-902115-2-1)
1994
A. Bartsch
Beschleunigung des Stoffaustausches von Gas-Flüssigkeits-Reaktionen durch Schallwellen am Beispiel der Fetthärtung, Z. f. Naturforschung 50a (1994) 228-234
R. Luus, F. Hartig, F.J. Keil
Optimal Drug Scheduling of Cancer Chemotherapy, Periodica Polytechnica Ser. Chem. Eng. Vol. 38 (1994) 105-109
F.J. Keil, H.-P. Detering, A. Klein
Modeling of Supported-Liquid-Phase Catalysts by Percolation Theory, Periodica Polytechnica Ser. Chem. Eng. Vol. 38 (1994) 99-103
J. Hinderer, F.J. Keil
Monte Carlo Calculation: Diffusion in Zeolites; Periodica Polytechnica Ser. Chem. Eng. Vol. 38 (1994) 75-80
F. Hartig, F.J. Keil
Global Optimization of Quench Reactors by Iterative Dynamic Programming; Hung. J. Ind. Chem. 22 (1994) 233-238
H. Schönfelder, J. Hinderer, J. Werther, F.J. Keil
Olefinsynthese aus Methanol (MTO) im Reaktor mit Zirkulierender Wirbelschicht; Chem.-Ing.-Tech. 66 (1994) 960-963
H. Schönfelder, J. Werther, J. Hinderer, F.J. Keil
A Multi-Stage model for the Circulating Fluidized Bed Reactor; AIChE Sympos. Series Vol. 90 (1994) 92-104
F.J. Keil, C. Rieckmann
Optimization of Three-Dimensional Catalyst Pore Structures; Chem. Eng. Sci. 49 (1994) 4811-4822
H. Schönfelder, J. Hinderer, J. Werther, F.J. Keil
Methanol To Olefins - Prediction of the Performance of a Circulating Fluidized-Bed Reactor on the Basis of Kinetic Experiments in a Fixed-Bed Reactor; Chem. Eng. Sci. 49 (1994) 5377-5390
F.J. Keil, D. Schreiber
Rekonstruktion der Porenradienverteilung von porösen Materialien aus Diffusionsmessungen, Chem.-Ing.-Tech. 66 (1994) 201-203
F. Keil
Diffusion und chemische Reaktion in der Gas/Feststoff-Katalyse - eine Übersicht, Teil IIb: Porenstrukturen; Chemische Technik 46 (1994) 7-15
1993
F. Keil, C. Rieckmann
Optimization of Catalyst Pore Structures; Hung. J. Ind. Chem. 21 (1993) 277-286
F. Keil
Diffusion und chemische Reaktion in der Gas/Feststoff-Katalyse - Eine Übersicht, Teil IIa: Porenstrukturen; Einfache Porenmodelle; Chemische Technik 45 (1993) 437-447
F. Keil
Diffusion und chemische Reaktion in der Gas/Feststoff-Katalyse - Eine Übersicht; Chemische Technik 45 (1993) 67-77
F. Hartig, F.J. Keil
A Modified Algorithm of Iterative Dynamic Programming; Hung. J. Ind. Chem. 21 (1993) 101-108
F. Hartig, F.J. Keil
Large-Scale Spherical Fixed Bed Reactors: Modeling and Optimization; Ind. Eng. Chem. Res. 32 (1993) 424-437
J. Dittrich, F.J. Keil, R. Luus
A Mathematical Model of Dehydroisomerization of Methyl-cyclopentane Using a Bifunctional Catalyst Blend; Chem. Eng. Technol. 16 (1993) 191-199
1992
F. Keil
Diffusion und chemische Reaktion; Chemische Technik 44 (1992) 357-363
F.J. Keil, C. Segschneider, A. Bartsch
Distribution of Pore Radii in Supported-Liquid-Phase-Catalysts (SLPC) by Diffusion Measurements; Proc. 42nd Can. Chem. Eng. Conf., Toronto, Oct. 18-21 (1992) 203-20
F. Hartig, F.J. Keil
Iterative Dynamic Programming in Diffusion and Reaction Problems; Proc. 42nd Can. Chem. Eng. Conf., Toronto, Oct. 18-21 (1992) 83-84
R. Luus, J. Dietrich, F.J. Keil
Multiplicity of Solutions in the Optimization of a Bifunctional Catalyst Blend in a Tubular Reactor; Can. J. Chem. Eng. 70 (1992) 780-785
F. Hartig, F. Keil
Optimierung einer Kaskade von Festbettreaktoren mit dem Verfahren der iterativen dynamischen Programmierung; Chem.-Ing.-Tech. 64 (1992) 300-301