Wissenschaftliche Referenzen

Publikationen 2021

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)

• 
  Heier, Michaela; Diewald, Felix; Müller, Ralf; Langenbach, Kai; Hasse, Hans (2021): Adsorption of Binary Mixtures of the Lennard-Jones Truncated and Shifted Fluid on Planar Walls.
  In: Journal of Chemical & Engineering Data 66/10, S. 3722 - 3734. (Volltext) (DOI) (Weblink)
  
  
• 
  Heier, Michaela; Merz, Rolf; Becker, Stefan; Langenbach, Kai; Kopnarski, Michael; Hasse, Hans (2021): Experimental Study of the Influence of the Adsorbate Layer Composition on the Wetting of Different Substrates with Water.
  In: Adsorption Science and Technology 2021, No. 666398. (DOI) (Weblink)
  
  
• 
  Heier, Michaela; Stephan, Simon; Diewald, Felix; Müller, Ralf; Langenbach, Kai; Hasse, Hans (2021): Molecular Dynamics Study of Wetting and Adsorption of Binary Mixtures of the Lennard-Jones Truncated and Shifted Fluid on a Planar Wall.
  In: Langmuir 37/24, S. 7405 - 7419. (Volltext) (DOI) (Weblink)
  
  
• 
  Kohns, Maximilian; Marx, Joshua; Langenbach, Kai (2021): Critical assessment of perturbation theories for the relative permittivity of dipolar model fluids.
  In: Chemical Engineering Science 245, Nr. 116875. (DOI) (Weblink)
  
  
• 
  Stephan, Simon; Schaefer, Dominik; Langenbach, Kai; Hasse, Hans (2021): Mass transfer through vapour–liquid interfaces: a molecular dynamics simulation study.
  In: Molecular Physics 119/3, No. e1810798. (DOI) (Weblink)
  
  

Zeitschriftenaufsatz (Review)

• 
  Fingerhut, Robin; Guevara-Carrion, Gabriela; Nitzke, Isabel; Saric, Denis; Marx, Joshua; Langenbach, Kai; Prokopev, Sergei; Celny, David; Bernreuther, Martin; Stephan, Simon; Kohns, Maximilian; Hasse, Hans; Vrabec, Jadran (2021): ms2: A molecular simulation tool for thermodynamic properties, release 4.0.
  In: Computer Physics Communications 262, No. 107860. (DOI) (Weblink)
  
  

Zeitschriftenbeitrag (Meeting-Abstract)

• 
  Diewald, Felix; Heier, Michaela; Lautenschläger, Martin; Kuhn, Charlotte; Langenbach, Kai; Hasse, Hans; Müller, Ralf (2021): Phase Field Simulations of Wetting Based on Molecular Simulations.
  In: Proceedings in Applied Mathematics and Mechanics (PAMM) 20/1, No. ee202000035. (DOI) (Weblink)
  
  
• 
  Langenbach, Kai (2021): Adsorption in a phase field model for wetting.
  In: Proceedings in Applied Mathematics and Mechanics (PAMM) 21/1, No. e202100145. (DOI) (Weblink)
  
  
• 
  Langenbach, Kai (2021): Phase Field Modeling of Dynamic Surface Wetting informed by Molecular Simulations.
  In: Proceedings in Applied Mathematics and Mechanics (PAMM) 21/1, No. e202100051. (DOI)
  
  

Vorträge 2021

Präsentationen auf Kongressen, Tagungen o.Ä.

Konferenzvortrag (auf persönliche Einladung)

• 
  Vortragende/r: Diewald, Felix; Langenbach, Kai: Multiscale modeling and simulation of wetting of component surfaces.
  International Conference on Microscale Morphology of Component Surfaces (MICOS 2021), Online, 03.03.2021. (Weblink)
  
  

Konferenzvortrag (auf Einreichung / Anmeldung)

• 
  Vortragende/r: Großmann, O. Co-AutorInnen: Stephan, S.; Langenbach, Kai; Hasse, H.: Properties of Vapor-Liquid Interfaces: Molecular Simulations, Density Gradient Theory,
  and Experiments.
  International Workshop on Molecular Modeling and Simulation, Online Event, 02.03.2021. (Weblink)
  
  
• 
  Vortragende/r: Kohns, Maximilian Co-AutorInnen: Marx, Joshua; Langenbach, Kai: Molecular Thermodynamics Approach to the Relative Permittivity.
  21st Symposium on Thermophysical Properties, Boulder, CO, USA (online), 21.06.2021. (Weblink)
  
  
• 
  Vortragende/r: Kohns, W.; Marx, Joshua Co-AutorInnen: Langenbach, Kai: Molecular Thermodynamics Approach to the Relative Permittivity.
  International Workshop on Molecular Modeling and Simulation, Online Event, 01.03.2021. (Weblink)
  
  
• 
  Vortragende/r: Marx, Joshua Co-AutorInnen: Langenbach, Kai: Molecular Orientation Structure: Molecular Dynamics Simulation and Perturbation Theory.
  Thermodynamik-Kolloquium 2021, Frankfurt am Main, online, 27.09.2021. (Weblink)
  
  
• 
  Vortragende/r: Marx, Joshua Co-AutorInnen: Langenbach, Kai: Thermodynamics and Orientation Structure in Binary Mixtures of Fluids with Different Polarity.
  13th European Congress of Chemical Engineering and 6th European Congress of Applied Biotechnology (ECCE/ECAB 2021), Frankfurt am Main, online, 22.09.2021. (Weblink)
  
  
• 
  Vortragende/r: Marx, Joshua Co-AutorInnen: Langenbach, Kai: Molecular Orientation Structure and Thermodynamics in Mixtures of Fluids with Different
  Polarity.
  International Workshop on Molecular Modeling and Simulation, Online Event, 01.03.2021. (Weblink)
  
  
• 
  Vortragende/r: Schaefer, D. Co-AutorInnen: Stephan, S.; Langenbach, Kai; Hasse, H.: Mass Flux Through Vapor-Liquid Interfaces: A Molecular Simulation Study.
  International Workshop on Molecular Modeling and Simulation, Online Event, 02.03.2021. (Weblink)
  
  
• 
  Vortragende/r: Wolf, Jana Co-AutorInnen: Diewald, Felix; Heier, Michaela; Staubauch, Jens; Langenbach, Kai; Hasse, Hans; Müller, Ralf: Adsorption in a phase field model for wetting.
  91th Annual Meeting of the International Association of Applied Mathematics and Mechanics (GAMM 2020/21), Kassel, online, 18.03.2021. (Weblink)
  
  

Posterpräsentation

• 
  Vortragende/r: Staubach, J. Co-AutorInnen: Heier, M.; Stephan, S.; Langenbach, Kai; Hasse, H.: Wetting and Adsorption of Binary Mixtures on a Planar Wall.
  International Workshop on Molecular Modeling and Simulation, Online Event, 01.03.2021. (Weblink)
  
  
• 
  Vortragende/r: Wachsmann, Christian Co-AutorInnen: Langenbach, Kai: A Navier Stokes Korteweg investigation of the static and dynamic behavior of bubbles in a surrounding liquid.
  Thermodynamik-Kolloquium 2021, Frankfurt am Main, online, 29.09.2021. (Weblink)
  
  

Gastvorträge

Gastvortrag

• 
  Vortragende/r: Langenbach, Kai: Current mathematical and numerical challenges in thermal separation science.
  Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen - Nürnberg, 06.09.2021.
  
  

Publikationen 2020

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)

• 
  Kohns, Maximilian; Marx, Joshua; Langenbach, Kai (2020): Relative Permittivity of Stockmayer-Type Model Fluids from MD Simulations and COFFEE.
  In: Journal of Chemical & Engineering Data 65/12, S. 5891 - 5896. (DOI) (Weblink)
  
  
• 
  Langenbach, Kai; Kohns Maximilian (2020): Relative Permittivity of Dipolar Model Fluids from Molecular Simulation and from the Co-Oriented Fluid Functional Equation for Electrostatic Interactions.
  In: Journal of Chemical & Engineering Data 65/3, S. 980 - 986. (DOI) (Weblink)
  
  
• 
  Liu, Jinlu; Heier, Michaela; Chapman, Walter G.; Langenbach, Kai (2020): Adsorption in Purely Dispersive Systems from Molecular Simulation, Density Gradient Theory, and Density Functional Theory.
  In: Journal of Chemical & Engineering Data 65/3, S. 1222 - 1233. (DOI) (Weblink)
  
  
• 
  Stephan, Simon; Becker, Stefan; Langenbach, Kai; Hasse, Hans (2020): Vapor-liquid interfacial properties of the system cyclohexane + CO2: Experiments, molecular simulation and density gradient theory.
  In: Fluid Phase Equilibria 518/SI, No.112583. (DOI) (Weblink)
  
  

Zeitschriftenbeitrag (Correction: Selbstkorrektur)

• 
  Langenbach, Kai; Kohns, Maximilian (2020): Correction to “Relative Permittivity of Dipolar Model Fluids from Molecular Simulation and from the Co-Oriented Fluid Functional Equation for Electrostatic Interactions”.
  In: Journal of the American Chemical Society 65/10, S. 5071 - 5072. (DOI) (Weblink)
  
  

Publikationen 2019

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)

• 
  Diewald, Felix; Lautenschlaeger, Martin P.; Stephan, Simon; Langenbach, Kai; Kuhn, Charlotte; Seckler, Steffen; Bungartz, Hans-Joachim; Hasse, Hans; Müller, Ralf (2019): Molecular dynamics and phase field simulations of droplets on surfaces with wettability gradient.
  In: Computer Methods In Applied Mechanics And Engineering 361, No. 112773. (DOI) (Weblink)
  
  
• 
  Fröscher, Agnes; Langenbach, Kai; von Harbou, Erik; Thiel, Werner R.; Hasse, Hans (2019): NMR Spectroscopic Study of Chemical Reactions in Mixtures Containing Oleic Acid, Formic Acid, and Formoxystearic Acid.
  In: Industrial & Engineering Chemistry Research 58/14, S. 5622 - 5630. (DOI) (Weblink)
  
  
• 
  Stephan, Simon; Langenbach, Kai; Hasse, Hans (2019): Interfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory.
  In: The Journal of Chemical Physics 150/17, No. 174704. (DOI) (Weblink)
  
  

Publikationen 2018

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)

• 
  Diewald, Felix; Heier, Michaela; Horsch, Martin; Kuhn, Charlotte; Langenbach, Kai; Hasse, Hans; Müller, Ralf (2018): Three-dimensional phase field modeling of inhomogeneous gas-liquid systems using the PeTS equation of state.
  In: The Journal of Chemical Physics 149/6, No. 064701. (DOI) (Weblink)
  
  
• 
  Diewald, Felix; Kuhn, Charlotte; Heier, Michaela; Langenbach, Kai; Horsch, Martin; Hasse, Hans; Müller, Ralf (2018): Investigating the stability of the phase field solution of equilibrium droplet configurations by eigenvalues and eigenvectors.
  In: Computational Materials Science 141, S. 185 - 192. (DOI) (Weblink)
  
  
• 
  Fröscher, Agnes; Langenbach, Kai; von Harbou, Erik; Hasse, Hans (2018): Associating lattice cluster theory and application to modeling oleic acid + formic acid + formoxystearic acid.
  In: AIChE Journal 65/2, S. 783 - 791. (DOI) (Weblink)
  
  
• 
  Langenbach, Kai; Heilig, M.; Horsch, M.; Hasse, H. (2018): Study of homogeneous bubble nucleation in liquid carbon dioxide by a hybrid approach combining molecular dynamics simulation and density gradient theory.
  In: The Journal of Chemical Physics 148/12, No. 124702. (DOI) (Weblink)
  
  
• 
  Stephan, Simon; Langenbach, Kai; Hasse, Hans (2018): Enrichment of components at vapour - Liquid interfaces: A study by molecular simulation and density gradient theory.
  In: Chemical EngineeringTransactions 69, S. 295 - 300. (DOI) (Weblink)
  
  
• 
  Stephan, Simon; Liu, Jinlu; Langenbach, Kai; Chapman, Walter G.; Hasse, Hans (2018): Vapor−Liquid Interface of the Lennard-Jones Truncated and Shifted Fluid: Comparison of Molecular Simulation, Density Gradient Theory, and Density Functional Theory.
  In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter 122/43, S. 24705 - 24715. (DOI) (Weblink)
  
  

Zeitschriftenaufsatz (Review)

• 
  Vrabec, Jadran; Bernreuther, Martin; Bungartz, Hans-Joachim; ..., ...; Langenbach, Kai; et al (2018): SkaSim – Scalable HPC Software for Molecular Simulation in the Chemical Industry.
  In: Chemie Ingenieur Technik 90/3, S. 295 - 306. (DOI) (Weblink)
  
  

Zeitschriftenbeitrag (Proceedings Paper)

• 
  Heier, Michaela; Diewald, Felix; Horsch, Martin T.; Langenbach, Kai; Müller, Ralf; Hasse, Hans (2018): Molecular Dynamics Study of Adsorption of the Lennard-Jones Truncated and Shifted Fluid on Planar Walls.
  In: Journal of Chemical & Engineering Data 64/2 (SI), S. 386 - 394. (DOI) (Weblink)
  
  
• 
  Heier, Michaela; Stephan, Simon; Liu, Jinlu; Chapman, Walter G.; Hasse, Hans; Langenbach, Kai (2018): Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5 σ based on perturbation theory and its applications to interfacial thermodynamics.
  In: Molecular Physics 116/15-16, S. 2083 - 2094. (DOI) (Weblink)
  
  

Zeitschriftenbeitrag (Meeting-Abstract)

• 
  Langenbach, Kai; Fröscher, A.; von Harbou, E.; Thiel, W.; Hasse, H. (2018): Associating Lattice Cluster Theorie zur quantitativen Vorhersage von Flüssig/flüssig‐Gleichgewichten in biobasierten Systemen.
  In: Chemie Ingenieur Technik 90/9, S. 1251 - 1252. (DOI) (Weblink)
  
  

Publikationen 2017

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)

• 
  Forte, Esther; Burger, Jakob; Langenbach, Kai; Hasse, Hans; Bortz, Michael (2017): Multi‐criteria optimization for parameterization of SAFT‐type equations of state for water.
  In: AIChE Journal 64/1, S. 226 - 237. (DOI) (Weblink)
  
  
• 
  Keller, Alexander; Langenbach, Kai; Hasse, Hans (2017): Comparison of predictions of the PC-SAFT equation of state and molecular simulations for the metastable region of binary mixtures.
  In: Fluid Phase Equilibria 444, S. 31 - 36. (DOI) (Weblink)
  
  
• 
  Langenbach, Kai (2017): Co-Oriented Fluid Functional Equation for Electrostatic interactions (COFFEE).
  In: Chemical Engineering Science 174, S. 40 - 55. (DOI) (Weblink)
  
  
• 
  Schappals, Michael; Breug-Nissen, Tanja; Langenbach, Kai; Burger, Jakob; Hasse, Hans (2017): Solubility of Carbon Dioxide in Poly(oxymethylene) Dimethyl Ethers.
  In: Journal of Chemical & Engineering Data 62/11, S. 4027 - 4031. (DOI) (Weblink)
  
  

Zeitschriftenbeitrag (Meeting-Abstract)

• 
  Diewald, Felix; Kuhn, Charlotte; Heier, Michaela; Langenbach, Kai; Hasse, Hans; Müller, Ralf (2017): Surface Wetting with Droplets: A Phase Field Approach.
  In: Proceedings in Applied Mathematics and Mechanics (PAMM) 17/1, S. 501 - 502. (DOI) (Weblink)
  
  

Publikationen 2016

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)

• 
  Becker, Stefan; Werth, Stephan; Horsch, Martin; Langenbach, Kai; Hasse, Hans (2016): Interfacial tension and adsorption in the binary system ethanol and carbon dioxide: Experiments, molecular simulation and density gradient theory.
  In: Fluid Phase Equilibria 427, S. 476 - 487. (DOI) (Weblink)
  
  
• 
  Langenbach, Kai; Fischlschweiger, M.; Enders, S. (2016): Prediction of the solid–liquid–liquid equilibria of linear and branched semi-crystalline poly-ethylene in solutions of diphenyl ether by Lattice Cluster Theory.
  In: Molecular Physics 114/18, S. 2717 - 2723. (DOI) (Weblink)
  
  
• 
  Walowski, Christoph; Langenbach, Kai; Browarzik, Dieter; Enders, Sabine (2016): Cloud point pressure in the system polyethylene + ethylene – Impact of branching.
  In: Fluid Phase Equilibria 428/SI, S. 38 - 47. (DOI) (Weblink)
  
  
• 
  Werth, Stephan; Kohns, Maximilian; Langenbach, Kai; Heilig, Manfred; Horsch, Martin; Hasse, Hans (2016): Interfacial and bulk properties of vapor-liquid equilibria in the system toluene + hydrogen chloride + carbon dioxide by molecular simulation and density gradient theory + PC-SAFT.
  In: Fluid Phase Equilibria 427, S. 219 - 230. (DOI) (Weblink)
  
  

Zeitschriftenbeitrag (Meeting-Abstract)

• 
  Forte, E.; Burger, J.; Langenbach, Kai; Bortz, M.; Hasse, H. (2016): Multi‐Criteria Optimization of Equations‐of‐State Models Using Water and PCP‐SAFT as an Example.
  In: Chemie Ingenieur Technik 88/9, S. 1285. (DOI) (Weblink)
  
  
• 
  Horsch, M.T.; Langenbach, Kai; Werth, S.J.; Eckelsbach, S.; Vrabec, J.; Hasse, H. (2016): Molecular Dynamics Simulation of Nucleation in CO2.
  In: Chemie Ingenieur Technik 88/9, S. 1286. (DOI) (Weblink)
  
  

Publikationen 2015

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)

• 
  Langenbach, Kai; Engin, Cemal; Reiser, Steffen; Horsch, Martin; Hasse, Hans (2015): On the simultaneous description of h‐bonding and dipolar interactions with point charges in force field models.
  In: AIChE Journal 61/9, S. 2926 - 2932. (DOI) (Weblink)
  
  

Zeitschriftenbeitrag (Meeting-Abstract)

• 
  Werth, S.; Langenbach, Kai; Horsch, M.; Hasse, H. (2015): Vorhersage der Grenzfla¨ cheneigenschaften industriellrelevanter Mischungen durch molekulare Simulationund Dichtegradiententheorie mit PC-SAFT.
  In: Chemie Ingenieur Technik 87/8 (SI), S. 1090. (DOI) (Weblink)
  
  

Publikationen 2013

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)

• 
  Browarzik, Dieter; Langenbach, Kai; Enders, Sabine; Browarzik, Christina (2013): Modeling of the branching influence on liquid–liquid equilibrium of binary and ternary polymer solutions by lattice–cluster theory.
  In: Journal of Chemical Thermodynamics 62, S. 56 - 63. (DOI) (Weblink)
  
  
• 
  Langenbach, Kai; Browarzik, Dieter; Sailer, Johannes; Enders, Sabine (2013): New formulation of the lattice cluster theory equation of state for multi-component systems.
  In: Fluid Phase Equilibria 362, S. 196 - 212. (DOI) (Weblink)
  
  
• 
  Langenbach, Kai; Enders, S.; Browarzik, C.; Browarzik, D. (2013): Calculation of the high pressure phase equilibrium in hyperbranched polymer systems with the lattice-cluster theory.
  In: Journal of Chemical Thermodynamics 59, S. 107 - 113. (DOI) (Weblink)
  
  

Beitrag in Proceedingsband (Abstract)

• 
  Walowski, C.; Langenbach, Kai; Enders, S. (2013): Modeling of CO2 scrubbing with hyperbranched polymers solutions using lattice cluster theory.
  In: American Institute of Chemical Engineers: Engineering Sciences and Fundamentals 2013 - Core Programming Area at the 2013 AIChE Annual Meeting: Global Challenges for Engineering a Sustainable Future. Volume 1. San Francisco; United States; 3 November 2013 through 8 November 2013. New York: AIChE. American Institute of Chemical Engineers., ISBN 978-163439039-2, S. 522 - 523. (Weblink)
  
  

Publikationen 2012

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)

• 
  Enders, Sabine; Langenbach, Kai; Schrader, Philipp; Zeiner, Tim (2012): Phase Diagrams for Systems Containing Hyperbranched Polymers.
  In: Polymers 4/1, S. 72 - 115. (DOI) (Weblink)
  
  
• 
  Langenbach, Kai; Enders, S. (2012): Development of an EOS based on lattice cluster theory for pure components.
  In: Fluid Phase Equilibria 331, S. 58 - 79. (DOI) (Weblink)
  
  

Zeitschriftenbeitrag (Proceedings Paper)

• 
  Althans, Daniel; Langenbach, Kai; Enders, Sabine (2012): Influence of different alcohols on the swelling behaviour of hydrogels.
  In: Molecular Physics 110/11-12, S. 1291 - 1402. (DOI) (Weblink)
  
  
• 
  Langenbach, Kai; Enders, S. (2012): Cross-association of multi-component systems.
  In: Molecular Physics 110/11-12, S. 1249 - 1260. (DOI) (Weblink)
  
  

Beitrag in Proceedingsband (Full Paper)

• 
  Langenbach, Kai; Enders, S. (2012): Prediction of thermodynamic properties for structural isomers by use of the Lattice Cluster Theory equation of state for pure compounds.
  In: Proceedings of the 12th AIChE Annual Meeting 2012. Pittsburgh, PA; United States; 28 October 2012 through 2 November 2012. Amsterdam [u.a.]: Elsevier., ISBN 978-081691073-1, No. 94591. (Weblink)
  
  

Publikationen 2010

Beiträge in Büchern / Zeitschriften

Zeitschriftenbeitrag (Meeting-Abstract)

• 
  Langenbach, Kai; Enders, S. (2010): Selbst‐ und Kreuzassoziation in Mischungen.
  In: Chemie Ingenieur Technik 82/9, S. 1376 - 1377. (DOI) (Weblink)
  
  

Publikationen 2009

Beiträge in Büchern / Zeitschriften

Zeitschriftenbeitrag (Meeting-Abstract)

• 
  Langenbach, Kai; Poschlad, K.; Enders, S. (2009): Berechnung des Quellverhaltens in ternären Systemen.
  In: Chemie Ingenieur Technik 81/8, S. 1078. (DOI) (Weblink)