@inproceedings{Matcha2016, author = {Matcha, Heike}, title = {From Designing Buildings from Systems to Designing Systems for Buildings}, series = {Complexity \& Simplicity - Proceedings of the 34th eCAADe Conference - Volume 1}, booktitle = {Complexity \& Simplicity - Proceedings of the 34th eCAADe Conference - Volume 1}, editor = {Herneoja, Aulikki and {\"O}sterlund, Toni and Markkanen, Piia}, publisher = {ECAADe}, address = {Oulu, Finland}, doi = {10.52842/conf.ecaade.2016.1.237}, pages = {237 -- 240}, year = {2016}, abstract = {We study the novel possibilities computer aided design and production open up for the design of building systems. Such systems today can, via individualized mass production, consist of a larger number and more complex parts than previously and therefore be assembled into more complex wholes. This opens up the possibility of designing specialized systems specifically for single buildings. The common order of starting with a building system and designing a building using this system can be reversed to designing a building first and then developing a system specifically for that building. We present and discuss research that incorporates students design projects into research work and fosters links between research and teaching.}, language = {en} } @article{DallasSalphatiGomezZepedaetal.2016, author = {Dallas, Shannon and Salphati, Laurent and Gomez-Zepeda, David and Wanek, Thomas and Chen, Liangfu and Chu, Xiaoyan and Kunta, Jeevan and Mezler, Mario and Menet, Marie-Claude and Chasseigneaux, Stephanie and Decl{\`e}ves, Xavier and Langer, Oliver and Pierre, Esaie and DiLoreto, Karen and Hoft, Carolin and Laplanche, Loic and Pang, Jodie and Pereira, Tony and Andonian, Clara and Simic, Damir and Rode, Anja and Yabut, Jocelyn and Zhang, Xiaolin and Scheer, Nico}, title = {Generation and Characterization of a Breast Cancer Resistance Protein Humanized Mouse Model}, series = {Molecular Pharmacology}, volume = {89}, journal = {Molecular Pharmacology}, number = {5}, publisher = {ASPET}, address = {Bethesda, Md.}, issn = {1521-0111}, doi = {10.1124/mol.115.102079}, pages = {492 -- 504}, year = {2016}, abstract = {Breast cancer resistance protein (BCRP) is expressed in various tissues, such as the gut, liver, kidney and blood brain barrier (BBB), where it mediates the unidirectional transport of substrates to the apical/luminal side of polarized cells. Thereby BCRP acts as an efflux pump, mediating the elimination or restricting the entry of endogenous compounds or xenobiotics into tissues and it plays important roles in drug disposition, efficacy and safety. Bcrp knockout mice (Bcrp-/-) have been used widely to study the role of this transporter in limiting intestinal absorption and brain penetration of substrate compounds. Here we describe the first generation and characterization of a mouse line humanized for BCRP (hBCRP), in which the mouse coding sequence from the start to stop codon was replaced with the corresponding human genomic region, such that the human transporter is expressed under control of the murine Bcrp promoter. We demonstrate robust human and loss of mouse BCRP/Bcrp mRNA and protein expression in the hBCRP mice and the absence of major compensatory changes in the expression of other genes involved in drug metabolism and disposition. Pharmacokinetic and brain distribution studies with several BCRP probe substrates confirmed the functional activity of the human transporter in these mice. Furthermore, we provide practical examples for the use of hBCRP mice to study drug-drug interactions (DDIs). The hBCRP mouse is a promising model to study the in vivo role of human BCRP in limiting absorption and BBB penetration of substrate compounds and to investigate clinically relevant DDIs involving BCRP.}, language = {en} } @inproceedings{HallmannHeideckerSchlottereretal.2016, author = {Hallmann, Marcus and Heidecker, Ansgar and Schlotterer, Markus and Dachwald, Bernd}, title = {GTOC8: results and methods of team 15 DLR}, series = {26th AAS/AIAA Space Flight Mechanics Meeting, Napa, CA}, booktitle = {26th AAS/AIAA Space Flight Mechanics Meeting, Napa, CA}, year = {2016}, abstract = {This paper describes the results and methods used during the 8th Global Trajectory Optimization Competition (GTOC) of the DLR team. Trajectory optimization is crucial for most of the space missions and usually can be formulated as a global optimization problem. A lot of research has been done to different type of mission problems. The most demanding ones are low thrust transfers with e.g. gravity assist sequences. In that case the optimal control problem is combined with an integer problem. In most of the GTOCs we apply a filtering of the problem based on domain knowledge.}, language = {en} } @article{MuribYeapEurlingsetal.2016, author = {Murib, M. S. and Yeap, W. S. and Eurlings, Y. and Grinsven, B. van and Boyen, H.-G. and Conings, B. and Michiels, L. and Ameloot, M. and Carleer, R. and Warmer, J. and Kaul, P. and Haenen, K. and Sch{\"o}ning, Michael Josef and Ceuninck, W. de and Wagner, P.}, title = {Heat-transfer based characterization of DNA on synthetic sapphire chips}, series = {Sensors and Actuators B: Chemical}, volume = {230}, journal = {Sensors and Actuators B: Chemical}, number = {230}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0925-4005}, doi = {10.1016/j.snb.2016.02.027}, pages = {260 -- 271}, year = {2016}, abstract = {In this study, we show that synthetic sapphire (Al₂O₃), an established implant material, can also serve as a platform material for biosensors comparable to nanocrystalline diamond. Sapphire chips, beads, and powder were first modified with (3-aminopropyl) triethoxysilane (APTES), followed by succinic anhydride (SA), and finally single-stranded probe DNA was EDC coupled to the functionalized layer. The presence of the APTES-SA layer on sapphire powders was confirmed by thermogravimetric analyis and Fourier-transform infrared spectroscopy. Using planar sapphire chips as substrates and X-ray photoelectron spectroscopy (XPS) as surface-sensitive tool, the sequence of individual layers was analyzed with respect to their chemical state, enabling the quantification of areal densities of the involved molecular units. Fluorescence microscopy was used to demonstrate the hybridization of fluorescently tagged target DNA to the probe DNA, including denaturation- and re-hybridization experiments. Due to its high thermal conductivity, synthetic sapphire is especially suitable as a chip material for the heat-transfer method, which was employed to distinguish complementary- and non-complementary DNA duplexes containing single-nucleotide polymorphisms. These results indicate that it is possible to detect mutations electronically with a chemically resilient and electrically insulating chip material.}, language = {en} } @article{BreuerRaueStrobeletal.2016, author = {Breuer, Lars and Raue, Markus and Strobel, M. and Mang, Thomas and Sch{\"o}ning, Michael Josef and Thoelen, R. and Wagner, Torsten}, title = {Hydrogels with incorporated graphene oxide as light-addressable actuator materials for cell culture environments in lab-on-chip systems}, series = {Physica status solidi (a)}, volume = {213}, journal = {Physica status solidi (a)}, number = {6}, publisher = {Wiley-VCH}, address = {Weinheim}, issn = {1862-6300}, doi = {10.1002/pssa.201533056}, pages = {1520 -- 1525}, year = {2016}, abstract = {Abstractauthoren Graphene oxide (GO) nanoparticles were incorporated in temperature-sensitive Poly(N-isopropylacrylamide) (PNIPAAm) hydrogels. The nanoparticles increase the light absorption and convert light energy into heat efficiently. Thus, the hydrogels with GO can be stimulated spatially resolved by illumination as it was demonstrated by IR thermography. The temporal progression of the temperature maximum was detected for different concentrations of GO within the polymer network. Furthermore, the compatibility of PNIPAAm hydrogels with GO and cell cultures was investigated. For this purpose, culture medium was incubated with hydrogels containing GO and the viability and morphology of chinese hamster ovary (CHO) cells was examined after several days of culturing in presence of this medium.}, language = {en} } @inproceedings{BungValero2016, author = {Bung, Daniel B. and Valero, Daniel}, title = {Image processing techniques for velocity estimation in highly aerated flows: bubble image velocimetry vs. optical flow}, series = {Sustainable Hydraulics in the Era of Global Change : Proceedings of the 4th IAHR Europe Congress (Liege, Belgium, 27-29 July 2016)}, booktitle = {Sustainable Hydraulics in the Era of Global Change : Proceedings of the 4th IAHR Europe Congress (Liege, Belgium, 27-29 July 2016)}, editor = {Dewals, Benjamin}, publisher = {CRC Press}, isbn = {978-1-138-02977-4}, doi = {10.1201/b21902-31}, pages = {151 -- 157}, year = {2016}, language = {en} } @inproceedings{KahmannHacklWegmannetal.2016, author = {Kahmann, Stephanie and Hackl, Michael and Wegmann, Kilian and M{\"u}ller, Lars-Peter and Staat, Manfred}, title = {Impact of a proximal radial shortening osteotomy on the distribution of forces and the stability of the elbow}, series = {1st YRA MedTech Symposium 2016 : April 8th / 2016 / University of Duisburg-Essen}, booktitle = {1st YRA MedTech Symposium 2016 : April 8th / 2016 / University of Duisburg-Essen}, editor = {Erni, Daniel}, publisher = {Universit{\"a}t Duisburg-Essen}, address = {Duisburg}, organization = {MedTech Symposium}, doi = {10.17185/duepublico/40821}, pages = {7 -- 8}, year = {2016}, abstract = {The human arm consists of the humerus (upper arm), the medial ulna and the lateral radius (forearm). The joint between the humerus and the ulna is called humeroulnar joint and the joint between the humerus and the radius is called humeroradial joint. Lateral and medial collateral ligaments stabilize the elbow. Statistically, 2.5 out of 10,000 people suffer from radial head fractures [1]. In these fractures the cartilage is often affected. Caused by the injured cartilage, degenerative diseases like posttraumatic arthrosis may occur. The resulting pain and reduced range of motion have an impact on the patient's quality of life. Until now, there has not been a treatment which allows typical loads in daily life activities and offers good long-term results. A new surgical approach was developed with the motivation to reduce the progress of the posttraumatic arthrosis. Here, the radius is shortened by 3 mm in the proximal part [2]. By this means, the load of the radius is intended to be reduced due to a load shift to the ulna. Since the radius is the most important stabilizer of the elbow it has to be confirmed that the stability is not affected. In the first test (Fig. 1 left), pressure distributions within the humeroulnar and humeroradial joints a native and a shortened radius were measured using resistive pressure sensors (I5076 and I5027, Tekscan, USA). The humerus was loaded axially in a tension testing machine (Z010, Zwick Roell, Germany) in 50 N steps up to 400 N. From the humerus the load is transmitted through both the radius and the ulna into the hand which is fixed on the ground. In the second test (Fig. 1 right), the joint stability was investigated using a digital image correlation system to measure the displacement of the ulna. Here, the humerus is fixed with a desired flexion angle and the unconstrained forearm lies on the ground. A rope connects the load actuator with a hook fixed in the ulna. A guide roller is used so that the rope pulls the ulna horizontally when a tensile load is applied. This creates a moment about the elbow joint with a maximum value of 7.5 Nm. Measurements were performed with varying flexion angles (0°, 30°, 60°, 90°, 120°). For both tests and each measurement, seven specimens were used. Student's t-test was employed to determine whether the mean values of the measurements in native specimen and operated specimens differ significantly.}, language = {en} } @inproceedings{NeuJanserKhatibietal.2016, author = {Neu, Eugen and Janser, Frank and Khatibi, Akbar A. and Orifici, Adrian C.}, title = {In-flight vibration-based structural health monitoring of aircraft wings}, series = {30th Congress of the internatonal council of the aeronautical sciences : 25.-30. September 2016, Daejeon, Korea}, booktitle = {30th Congress of the internatonal council of the aeronautical sciences : 25.-30. September 2016, Daejeon, Korea}, pages = {10 Seiten}, year = {2016}, abstract = {This work presents a methodology for automated damage-sensitive feature extraction and anomaly detection under multivariate operational variability for in-flight assessment of wings. The method uses a passive excitation approach, i. e. without the need for artificial actuation. The modal system properties (natural frequencies and damping ratios) are used as damage-sensitive features. Special emphasis is placed on the use of Fiber Bragg Grating (FBG) sensing technology and the consideration of Operational and Environmental Variability (OEV). Measurements from a wind tunnel investigation with a composite cantilever equipped with FBG and piezoelectric sensors are used to successfully detect an impact damage. In addition, the feasibility of damage localisation and severity estimation is evaluated based on the coupling found between damageand OEV-induced feature changes.}, language = {en} } @article{HamadBilattoAdlyetal.2016, author = {Hamad, E. M. and Bilatto, S. E. R. and Adly, N. Y. and Correa, D. S. and Wolfrum, B. and Sch{\"o}ning, Michael Josef and Offenh{\"a}usser, A. and Yakushenko, A.}, title = {Inkjet printing of UV-curable adhesive and dielectric inks for microfluidic devices}, series = {Lab on a Chip}, volume = {16}, journal = {Lab on a Chip}, number = {1}, publisher = {Royal Society of Chemistry}, address = {Cambridge}, issn = {1473-0189}, doi = {10.1039/C5LC01195G}, pages = {70 -- 74}, year = {2016}, abstract = {Bonding of polymer-based microfluidics to polymer substrates still poses a challenge for Lab-On-a-Chip applications. Especially, when sensing elements are incorporated, patterned deposition of adhesives with curing at ambient conditions is required. Here, we demonstrate a fabrication method for fully printed microfluidic systems with sensing elements using inkjet and stereolithographic 3D-printing.}, language = {en} } @inproceedings{ValeroBung2016, author = {Valero, Daniel and Bung, Daniel B.}, title = {Interfacial velocity estimation in highly aerated stepped spillway flows with a single tip fibre optical probe and Artificial Neural Networks}, series = {6th IAHR International Junior Researcher and Engineer Workshop on Hydraulic Structures, May 30th to June 1st 2016. L{\"u}beck, Germany}, booktitle = {6th IAHR International Junior Researcher and Engineer Workshop on Hydraulic Structures, May 30th to June 1st 2016. L{\"u}beck, Germany}, doi = {10.15142/T3Q590}, pages = {13 Seiten}, year = {2016}, abstract = {Air-water flows can be found in different engineering applications: from nuclear engineering to huge hydraulic structures. In this paper, a single tip fibre optical probe has been used to record high frequency (over 1 MHz) phase functions at different locations of a stepped spillway. These phase functions have been related to the interfacial velocities by means of Artificial Neural Networks (ANN) and the measurements of a classical double tip conductivity probe. Special attention has been put to the input selection and the ANN dimensions. Finally, ANN have shown to be able to link the signal rising times and plateau shapes to the air-water interfacial velocity.}, language = {en} } @incollection{ScheerChuSalphatietal.2016, author = {Scheer, Nico and Chu, Xiaoyan and Salphati, Laurent and Zamek-Gliszczynski, Maciej J.}, title = {Knockout and humanized animal models to study membrane transporters in drug development}, series = {Drug Transporters: Volume 1: Role and Importance in ADME and Drug Development}, booktitle = {Drug Transporters: Volume 1: Role and Importance in ADME and Drug Development}, editor = {Nicholls, Glynis}, publisher = {Royal Society of Chemistry}, address = {Cambridge}, isbn = {978-1-78262-379-3}, doi = {10.1039/9781782623793-00298}, pages = {298 -- 332}, year = {2016}, language = {en} } @inproceedings{PoghossianBronderSchejaetal.2016, author = {Poghossian, Arshak and Bronder, Thomas and Scheja, S. and Wu, Chunsheng and Metzger-Boddien, C. and Keusgen, M. and Sch{\"o}ning, Michael Josef}, title = {Label-free Electrostatic Detection of DNA Amplification by PCR Using Capacitive Field-effect Devices}, series = {Procedia Engineering}, volume = {Vol. 168}, booktitle = {Procedia Engineering}, publisher = {Elsevier}, address = {Amsterdam}, issn = {1877-7058}, doi = {10.1016/j.proeng.2016.11.512}, pages = {514 -- 517}, year = {2016}, abstract = {A capacitive field-effect EIS (electrolyte-insulator-semiconductor) sensor modified with a positively charged weak polyelectrolyte of poly(allylamine hydrochloride) (PAH)/single-stranded probe DNA (ssDNA) bilayer has been used for a label-free electrostatic detection of pathogen-specific DNA amplification via polymerase chain reaction (PCR). The sensor is able to distinguish between positive and negative PCR solutions, to detect the existence of target DNA amplicons in PCR samples and thus, can be used as tool for a quick verification of DNA amplification and the successful PCR process.}, language = {en} } @article{WagnerVornholtWerneretal.2016, author = {Wagner, Torsten and Vornholt, Wolfgang and Werner, Frederik and Yoshinobu, Tatsuo and Miyamoto, Ko-Ichiro and Keusgen, Michael and Sch{\"o}ning, Michael Josef}, title = {Light-addressable potentiometric sensor (LAPS) combined with magnetic beads for pharmaceutical screening}, series = {Physics in medicine}, volume = {2016}, journal = {Physics in medicine}, number = {1}, issn = {2352-4510}, doi = {10.1016/j.phmed.2016.03.001}, pages = {2 -- 7}, year = {2016}, abstract = {The light-addressable potentiometric sensor (LAPS) has the unique feature to address different regions of a sensor surface without the need of complex structures. Measurements at different locations on the sensor surface can be performed in a common analyte solution, which distinctly simplifies the fluidic set-up. However, the measurement in a single analyte chamber prevents the application of different drugs or different concentrations of a drug to each measurement spot at the same time as in the case of multi-reservoir-based set-ups. In this work, the authors designed a LAPS-based set-up for cell culture screening that utilises magnetic beads loaded with the endotoxin (lipopolysaccharides, LPS), to generate a spatially distributed gradient of analyte concentration. Different external magnetic fields can be adjusted to move the magnetic beads loaded with a specific drug within the measurement cell. By recording the metabolic activities of a cell layer cultured on top of the LAPS surface, this work shows the possibility to apply different concentrations of a sample along the LAPS measurement spots within a common analyte solution.}, language = {en} } @article{MiyamotoSatoAbeetal.2016, author = {Miyamoto, Ko-Ichiro and Sato, Takuya and Abe, Minami and Wagner, Torsten and Sch{\"o}ning, Michael Josef and Yoshinobu, Tatsuo}, title = {Light-addressable potentiometric sensor as a sensing element in plug-based microfluidic devices}, series = {Micromachines}, volume = {7}, journal = {Micromachines}, number = {7}, publisher = {MDPI}, address = {Basel}, issn = {2072-666X}, doi = {10.3390/mi7070111}, pages = {111}, year = {2016}, abstract = {A plug-based microfluidic system based on the principle of the light-addressable potentiometric sensor (LAPS) is proposed. The LAPS is a semiconductor-based chemical sensor, which has a free addressability of the measurement point on the sensing surface. By combining a microfluidic device and LAPS, ion sensing can be performed anywhere inside the microfluidic channel. In this study, the sample solution to be measured was introduced into the channel in a form of a plug with a volume in the range of microliters. Taking advantage of the light-addressability, the position of the plug could be monitored and pneumatically controlled. With the developed system, the pH value of a plug with a volume down to 400 nL could be measured. As an example of plug-based operation, two plugs were merged in the channel, and the pH change was detected by differential measurement.}, language = {en} } @article{FerreinSteinbauer2016, author = {Ferrein, Alexander and Steinbauer, Gerald}, title = {Looking back on 20 Years of RoboCup}, series = {KI - K{\"u}nstliche Intelligenz}, volume = {30}, journal = {KI - K{\"u}nstliche Intelligenz}, number = {3-4}, publisher = {Springer}, address = {Berlin}, issn = {1610-1987}, doi = {10.1007/s13218-016-0443-y}, pages = {321 -- 323}, year = {2016}, language = {en} } @article{ButenwegMarinkovicKubalskietal.2016, author = {Butenweg, Christoph and Marinkovic, Marko and Kubalski, Thomas and Klinkel, Sven}, title = {Masonry infilled reinforced concrete frames under horizontal loading}, series = {Mauerwerk}, volume = {20}, journal = {Mauerwerk}, number = {4}, publisher = {Ernst \& Sohn}, address = {Berlin}, issn = {1437-1022}, doi = {10.1002/dama.201600703}, pages = {305 -- 312}, year = {2016}, abstract = {The behaviour of infilled reinforced concrete frames under horizontal load has been widely investigated, both experimentally and numerically. Since experimental tests represent large investments, numerical simulations offer an efficient approach for a more comprehensive analysis. When RC frames with masonry infill walls are subjected to horizontal loading, their behaviour is highly non-linear after a certain limit, which makes their analysis quite difficult. The non-linear behaviour results from the complex inelastic material properties of the concrete, infill wall and conditions at the wall-frame interface. In order to investigate this non-linear behaviour in detail, a finite element model using a micro modelling approach is developed, which is able to predict the complex non-linear behaviour resulting from the different materials and their interaction. Concrete and bricks are represented by a non-linear material model, while each reinforcement bar is represented as an individual part installed in the concrete part and behaving elasto-plastically. Each brick is modelled individually and connected taking into account the non-linearity of a brick mortar interface. The same approach is followed using two finite element software packages and the results are compared with the experimental results. The numerical models show a good agreement with the experiments in predicting the overall behaviour, but also very good matching for strength capacity and drift. The results emphasize the quality and the valuable contribution of the numerical models for use in parametric studies, which are needed for the derivation of design recommendations for infilled frame structures.}, language = {en} } @article{GossmannFrotscherLinderetal.2016, author = {Goßmann, Matthias and Frotscher, Ralf and Linder, Peter and Bayer, Robin and Epple, U. and Staat, Manfred and Temiz Artmann, Ayseg{\"u}l and Artmann, Gerhard}, title = {Mechano-pharmacological characterization of cardiomyocytes derived from human induced pluripotent stem cells}, series = {Cellular physiology and biochemistry}, volume = {38}, journal = {Cellular physiology and biochemistry}, number = {3}, publisher = {Karger}, address = {Basel}, issn = {1421-9778 (Online)}, doi = {10.1159/000443124}, pages = {1182 -- 1198}, year = {2016}, abstract = {Background/Aims: Common systems for the quantification of cellular contraction rely on animal-based models, complex experimental setups or indirect approaches. The herein presented CellDrum technology for testing mechanical tension of cellular monolayers and thin tissue constructs has the potential to scale-up mechanical testing towards medium-throughput analyses. Using hiPS-Cardiac Myocytes (hiPS-CMs) it represents a new perspective of drug testing and brings us closer to personalized drug medication. Methods: In the present study, monolayers of self-beating hiPS-CMs were grown on ultra-thin circular silicone membranes and deflect under the weight of the culture medium. Rhythmic contractions of the hiPS-CMs induced variations of the membrane deflection. The recorded contraction-relaxation-cycles were analyzed with respect to their amplitudes, durations, time integrals and frequencies. Besides unstimulated force and tensile stress, we investigated the effects of agonists and antagonists acting on Ca²⁺ channels (S-Bay K8644/verapamil) and Na⁺ channels (veratridine/lidocaine). Results: The measured data and simulations for pharmacologically unstimulated contraction resembled findings in native human heart tissue, while the pharmacological dose-response curves were highly accurate and consistent with reference data. Conclusion: We conclude that the combination of the CellDrum with hiPS-CMs offers a fast, facile and precise system for pharmacological, toxicological studies and offers new preclinical basic research potential.}, language = {en} } @article{HarishWriggersJungketal.2016, author = {Harish, Ajay B. and Wriggers, Peter and Jungk, Juliane and Hojdis, Nils and Recker, Carla}, title = {Mesoscale Constitutive Modeling of Non-Crystallizing Filled Elastomers}, series = {Computational Mechanics}, volume = {57}, journal = {Computational Mechanics}, publisher = {Springer}, address = {Berlin}, issn = {1432-0924}, doi = {10.1007/s00466-015-1251-1}, pages = {653 -- 677}, year = {2016}, abstract = {Elastomers are exceptional materials owing to their ability to undergo large deformations before failure. However, due to their very low stiffness, they are not always suitable for industrial applications. Addition of filler particles provides reinforcing effects and thus enhances the material properties that render them more versatile for applications like tyres etc. However, deformation behavior of filled polymers is accompanied by several nonlinear effects like Mullins and Payne effect. To this day, the physical and chemical changes resulting in such nonlinear effect remain an active area of research. In this work, we develop a heterogeneous (or multiphase) constitutive model at the mesoscale explicitly considering filler particle aggregates, elastomeric matrix and their mechanical interaction through an approximate interface layer. The developed constitutive model is used to demonstrate cluster breakage, also, as one of the possible sources for Mullins effect observed in non-crystallizing filled elastomers.}, language = {en} } @inproceedings{EngelThieringerTippkoetter2016, author = {Engel, M. and Thieringer, J. and Tippk{\"o}tter, Nils}, title = {Microbial electrosynthesis for sustainable biobutanol production}, series = {New frontiers of biotech-processes (Himmelfahrtstagung) : 02-04 May 2016, Rhein-Mosel-Halle, Koblenz/Germany}, booktitle = {New frontiers of biotech-processes (Himmelfahrtstagung) : 02-04 May 2016, Rhein-Mosel-Halle, Koblenz/Germany}, publisher = {DECHEMA}, address = {Frankfurt am Main}, pages = {77 -- 78}, year = {2016}, language = {en} } @article{SvaneborgKarimiVarzanehHojdisetal.2016, author = {Svaneborg, Carsten and Karimi-Varzaneh, Hossein Ali and Hojdis, Nils and Fleck, Franz and Everaers, Ralf}, title = {Multiscale approach to equilibrating model polymer melts}, series = {Physical Review E}, volume = {94}, journal = {Physical Review E}, number = {032502}, publisher = {AIP Publishing}, address = {Melville, NY}, issn = {2470-0053}, doi = {10.1103/PhysRevE.94.032502}, year = {2016}, abstract = {We present an effective and simple multiscale method for equilibrating Kremer Grest model polymer melts of varying stiffness. In our approach, we progressively equilibrate the melt structure above the tube scale, inside the tube and finally at the monomeric scale. We make use of models designed to be computationally effective at each scale. Density fluctuations in the melt structure above the tube scale are minimized through a Monte Carlo simulated annealing of a lattice polymer model. Subsequently the melt structure below the tube scale is equilibrated via the Rouse dynamics of a force-capped Kremer-Grest model that allows chains to partially interpenetrate. Finally the Kremer-Grest force field is introduced to freeze the topological state and enforce correct monomer packing. We generate 15 melts of 500 chains of 10.000 beads for varying chain stiffness as well as a number of melts with 1.000 chains of 15.000 monomers. To validate the equilibration process we study the time evolution of bulk, collective, and single-chain observables at the monomeric, mesoscopic, and macroscopic length scales. Extension of the present method to longer, branched, or polydisperse chains, and/or larger system sizes is straightforward.}, language = {en} }