@article{13232, author = {{Kaliannan, Naveen Kumar and Henao Aristizabal, Andres and Wiebeler, Hendrik and Zysk, Frederik and Ohto, Tatsuhiko and Nagata, Yuki and D. Kühne, Thomas}}, journal = {{Molecular Physics}}, pages = {{1--10}}, publisher = {{Taylor & Francis}}, title = {{{Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface}}}, doi = {{10.1080/00268976.2019.1620358}}, year = {{2019}}, } @article{13233, author = {{Müller, Patrick and Neuba, Adam and Flörke, Ulrich and Henkel, Gerald and Kühne, Thomas D. and Bauer, Matthias}}, journal = {{The Journal of Physical Chemistry A}}, number = {{16}}, pages = {{3575--3581}}, title = {{{Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes}}}, doi = {{10.1021/acs.jpca.9b00463}}, volume = {{123}}, year = {{2019}}, } @article{13236, abstract = {{Thermal treatment of hexaazatriphenylene-hexacarbonitrile (HAT-CN) in the temperature range from 500 °C to 700 °C leads to precise control over the degree of condensation{,} and thus atomic construction and porosity of the resulting C2N-type materials. Depending on the condensation temperature of HAT-CN{,} nitrogen contents of more than 30 at% can be reached. In general{,} these carbons show adsorption properties which are comparable to those known for zeolites but their pore size can be adjusted over a wider range. At condensation temperatures of 525 °C and below{,} the uptake of nitrogen gas remains negligible due to size exclusion{,} but the internal pores are large and polarizing enough that CO2 can still adsorb on part of the internal surface. This leads to surprisingly high CO2 adsorption capacities and isosteric heat of adsorption of up to 52 kJ mol−1. Theoretical calculations show that this high binding enthalpy arises from collective stabilization effects from the nitrogen atoms in the C2N layers surrounding the carbon atom in the CO2 molecule and from the electron acceptor properties of the carbon atoms from C2N which are in close proximity to the oxygen atoms in CO2. A true CO2 molecular sieving effect is achieved for the first time in such a metal-free organic material with zeolite-like properties{,} showing an IAST CO2/N2 selectivity of up to 121 at 298 K and a N2/CO2 ratio of 90/10 without notable changes in the CO2 adsorption properities over 80 cycles.}}, author = {{Walczak, Ralf and Savateev, Aleksandr and Heske, Julian Joachim and Tarakina, Nadezda V. and Sahoo, Sudhir and Epping, Jan D. and Kühne, Thomas and Kurpil, Bogdan and Antonietti, Markus and Oschatz, Martin}}, journal = {{Sustainable Energy Fuels}}, pages = {{--}}, publisher = {{The Royal Society of Chemistry}}, title = {{{Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design}}}, doi = {{10.1039/C9SE00486F}}, year = {{2019}}, } @article{13237, author = {{Elgabarty, Hossam and Kaliannan, Naveen Kumar and Kühne, Thomas D.}}, journal = {{Scientific Reports}}, pages = {{10002}}, title = {{{Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse}}}, doi = {{10.1038/s41598-019-46449-5}}, volume = {{ 9}}, year = {{2019}}, } @article{13247, author = {{Tanaka, Shunji and Tierney, Kevin and Parreño-Torres, Consuelo and Alvarez-Valdes, Ramon and Ruiz, Rubén}}, issn = {{0377-2217}}, journal = {{European Journal of Operational Research}}, pages = {{211--225}}, title = {{{A Branch and Bound Approach for Large Pre-Marshalling Problems}}}, doi = {{10.1016/j.ejor.2019.04.005}}, year = {{2019}}, } @inproceedings{13250, author = {{Ansótegui, Carlos and Heymann, Britta and Pon, Josep and Sellmann, Meinolf and Tierney, Kevin}}, booktitle = {{Learning and Intelligent Optimization}}, isbn = {{978-3-030-05347-5}}, pages = {{309--325}}, publisher = {{Springer International Publishing}}, title = {{{Hyper-Reactive Tabu Search for MaxSAT}}}, doi = {{10.1007/978-3-030-05348-2_27}}, year = {{2019}}, } @article{13270, author = {{Guevara-Carrion, Gabriela and Ancherbak, Sergiy and Mialdun, Aliaksandr and Vrabec, Jadran and Shevtsova, Valentina}}, issn = {{2045-2322}}, journal = {{Scientific Reports}}, title = {{{Diffusion of Methane in Supercritical Carbon Dioxide Across the Widom Line}}}, doi = {{10.1038/s41598-019-44687-1}}, volume = {{9}}, year = {{2019}}, } @article{13273, author = {{Chatwell, René Spencer and Heinen, Matthias and Vrabec, Jadran}}, issn = {{0017-9310}}, journal = {{International Journal of Heat and Mass Transfer}}, pages = {{1296--1305}}, title = {{{Diffusion Limited Evaporation of a Binary Liquid Film}}}, doi = {{10.1016/j.ijheatmasstransfer.2018.12.030}}, volume = {{132}}, year = {{2019}}, } @article{13274, author = {{Fingerhut, Robin and Vrabec, Jadran}}, issn = {{0378-3812}}, journal = {{Fluid Phase Equilibria}}, pages = {{270--281}}, title = {{{Kirkwood-Buff Integration: A Promising Route to Entropic Properties?}}}, doi = {{10.1016/j.fluid.2018.12.015}}, year = {{2019}}, } @article{13294, author = {{Cho, F. H. and Peng, Z. and Biktagirov, T. and Gerstmann, Uwe and Takahashi, S.}}, journal = {{The Journal of Chemical Physics}}, number = {{13}}, pages = {{134702}}, title = {{{Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation}}}, doi = {{10.1063/1.5085351}}, volume = {{150}}, year = {{2019}}, } @article{13295, author = {{von Bardeleben, Hans Jürgen and Zhou, Shengqiang and Gerstmann, Uwe and Skachkov, Dmitry and Lambrecht, Walter R. L. and Ho, Quoc Duy and Deák, Peter}}, journal = {{APL Materials}}, title = {{{Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study}}}, doi = {{10.1063/1.5053158}}, volume = {{7}}, year = {{2019}}, } @article{13390, author = {{Schulz, Andreas and Wecker, Christian and Kenig, Eugeny}}, journal = {{Chemie Ingenieur Technik}}, title = {{{Methode zur Erfassung von Stofftransport an fluiden Phasengrenzflächen}}}, doi = {{10.1002/cite.201900030}}, year = {{2019}}, } @inproceedings{13393, author = {{Schulz, Andreas and Wecker, Christian and Kenig, Eugeny}}, location = {{Frankfurt}}, publisher = {{Jahrestreffen der ProcessNet-Fachgruppe Computational Fluid Dynamics}}, title = {{{Ein Finite-Volumen Ansatz für den Stoffübergang an bewegten Phasengrenzflächen}}}, year = {{2019}}, } @inproceedings{13394, author = {{Wecker, Christian and Schulz, Andreas and Heine, Jens and Bart, Hans-Joerg and Kenig, Eugeny}}, location = {{Essen}}, publisher = {{Jahrestreffen der ProcessNet-Fachgruppe Wärme- und Stofftransport}}, title = {{{Numerische Untersuchungen zum Stofftransport und Fluidmechanik bei der Tropfenbildung}}}, year = {{2019}}, } @inproceedings{13395, author = {{Heine, Jens and Wecker, Christian and Kenig, Eugeny and Bart, Hans-Joerg}}, location = {{Rio de Janeiro, Brasilien}}, publisher = {{10th International Conference on Multiphase Flow}}, title = {{{Visualization of Marangoni Phenomena during Droplet Formation}}}, year = {{2019}}, } @inproceedings{13396, author = {{Heine, Jens and Wecker, Christian and Kenig, Eugeny and Bart, Hans-Joerg}}, location = {{Essen}}, publisher = {{Jahrestreffen der ProcessNet-Fachgruppe Wärme- und Stofftransport}}, title = {{{In-situ Messung des Stofftransports bei der Tropfenbildung}}}, year = {{2019}}, } @inproceedings{13397, author = {{Wecker, Christian and Schulz, Andreas and Heine, Jens and Bart, Hans-Joerg and Kenig, Eugeny}}, location = {{Muttenz, Schweiz}}, publisher = {{Jahrestreffen der ProcessNet-Fachgruppe Extraktion}}, title = {{{Stofftransport und Fluidmechanik bei der Tropfenbildung unter Berücksichtigung von Marangonikonvektion mittels CFD}}}, year = {{2019}}, } @inproceedings{13398, author = {{Heine, Jens and Wecker, Christian and Kenig, Eugeny and Bart, Hans-Joerg}}, location = {{Muttenz, Schweiz}}, publisher = {{Jahrestreffen der ProcessNet-Fachgruppe Extraktion}}, title = {{{Stofftransport bei der Tropfenbildung}}}, year = {{2019}}, } @inproceedings{13399, author = {{Zibart, Alexander and Kenig, Eugeny}}, location = {{Frankfurt}}, publisher = {{ProcessNet-Fachgruppe Computational Fluid Dynamics}}, title = {{{Reduktion von parasitären Strömungen in Mehrphasensimulationen durch Verwendung der Height-Function Methode}}}, year = {{2019}}, } @inproceedings{13442, author = {{Manavi, Seyed Alborz and Kenig, Eugeny}}, booktitle = {{Computer Aided Chemical Engineering}}, isbn = {{9780128186343}}, issn = {{1570-7946}}, publisher = {{29th European Symposium on Computer Aided Process Engineering}}, title = {{{Numerical Simulation of Forced Convection in a Microchannel with Realistic Roughness of 3D Printed Surface}}}, doi = {{10.1016/b978-0-12-818634-3.50138-7}}, year = {{2019}}, }