@article{41834, author = {{Hansch, Markus and Hämisch, Benjamin and Schweins, Ralf and Prévost, Sylvain and Huber, Klaus}}, issn = {{0021-9606}}, journal = {{The Journal of Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{1}}, publisher = {{AIP Publishing}}, title = {{{Liquid-liquid phase separation in dilute solutions of poly(styrene sulfonate) with multivalent cations: Phase diagrams, chain morphology, and impact of temperature}}}, doi = {{10.1063/1.5006618}}, volume = {{148}}, year = {{2018}}, } @article{41832, author = {{Urbanski, Anna and Hansch, Markus and Lopez, Carlos G. and Schweins, Ralf and Hertle, Yvonne and Hellweg, Thomas and Polzer, Frank and Huber, Klaus}}, issn = {{0021-9606}}, journal = {{The Journal of Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{16}}, publisher = {{AIP Publishing}}, title = {{{Polyacrylates in the presence of an extraordinary monovalent cation—Solution behavior and metal nanoparticle formation}}}, doi = {{10.1063/1.5028182}}, volume = {{149}}, year = {{2018}}, } @article{41831, author = {{Saha, Sanjib and Wiebcke, Michael and Huber, Klaus}}, issn = {{1528-7483}}, journal = {{Crystal Growth & Design}}, keywords = {{Condensed Matter Physics, General Materials Science, General Chemistry}}, number = {{8}}, pages = {{4653--4661}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Insight into Fast Nucleation and Growth of Zeolitic Imidazolate Framework-71 by In Situ Static Light Scattering at Variable Temperature and Kinetic Modeling}}}, doi = {{10.1021/acs.cgd.8b00626}}, volume = {{18}}, year = {{2018}}, } @article{41833, author = {{Hansch, Markus and Kaub, Hans Peter and Deck, Sascha and Carl, Nico and Huber, Klaus}}, issn = {{0021-9606}}, journal = {{The Journal of Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{11}}, publisher = {{AIP Publishing}}, title = {{{Reaction enthalpy from the binding of multivalent cations to anionic polyelectrolytes in dilute solutions}}}, doi = {{10.1063/1.5019877}}, volume = {{148}}, year = {{2018}}, } @article{41830, author = {{Stolzenburg, Pierre and Hämisch, Benjamin and Richter, Sebastian and Huber, Klaus and Garnweitner, Georg}}, issn = {{0743-7463}}, journal = {{Langmuir}}, keywords = {{Electrochemistry, Spectroscopy, Surfaces and Interfaces, Condensed Matter Physics, General Materials Science}}, number = {{43}}, pages = {{12834--12844}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Secondary Particle Formation during the Nonaqueous Synthesis of Metal Oxide Nanocrystals}}}, doi = {{10.1021/acs.langmuir.8b00020}}, volume = {{34}}, year = {{2018}}, } @article{25912, abstract = {{It is possible to infiltrate a guest species selectively in one pore system of bimodal mesoporous CMK-5 carbon by an optimized nanocasting procedure. The selective filling has a drastic impact on the low-angle X-ray diffraction pattern of this novel class of materials. The structures of CMK-5, CMK-5 composite materials (sulfur and SnO2 as guest species), and CMK-3 carbon were simulated to investigate the influence of the pore filling with different guest species on the diffraction pattern and compared with experimental results. Additionally, the impact of structural defects is taken into account. The nature of the guest species strongly influences the relative intensity of the diffraction peaks. It turns out that the diffraction patterns of sulfur-carbon composite materials are nearly identical as those of CMK-3 carbon, which is attributed to a similar electron density of carbon and sulfur. Thus, sulfur is an ideal guest species to investigate the selective pore filling in CMK-5 carbon.}}, author = {{Weinberger, Christian and Hartmann, Marc and Ren, Sai and Sandberg, Thomas and Smått, Jan-Henrik and Tiemann, Michael}}, issn = {{1387-1811}}, journal = {{Microporous and Mesoporous Materials}}, pages = {{24--31}}, title = {{{Selective pore filling of mesoporous CMK-5 carbon studied by XRD: Comparison between theoretical simulations and experimental results}}}, doi = {{10.1016/j.micromeso.2018.02.035}}, year = {{2018}}, } @article{25910, abstract = {{We describe the synthesis of mesoporous Al2O3 and MgO layers on silicon wafer substrates by using poly(dimethylacrylamide) hydrogels as porogenic matrices. Hydrogel films are prepared by spreading the polymer through spin-coating, followed by photo-cross-linking and anchoring to the substrate surface. The metal oxides are obtained by swelling the hydrogels in the respective metal nitrate solutions and subsequent thermal conversion. Combustion of the hydrogel results in mesoporous metal oxide layers with thicknesses in the μm range and high specific surface areas up to 558 m2∙g−1. Materials are characterized by SEM, FIB ablation, EDX, and Kr physisorption porosimetry.}}, author = {{Chen, Zimei and Kuckling, Dirk and Tiemann, Michael}}, issn = {{2079-4991}}, journal = {{Nanomaterials}}, title = {{{Porous Aluminum Oxide and Magnesium Oxide Films Using Organic Hydrogels as Structure Matrices}}}, doi = {{10.3390/nano8040186}}, year = {{2018}}, } @article{25913, abstract = {{Ordered mesoporous CMK-5 carbon exhibits two distinct pore systems that can be modified individually. This work demonstrates how one of the pore systems can be selectively filled with elemental sulfur, while the other pore system remains empty. The resulting sulfur–carbon composite material with high residual porosity can be used as the cathode material in lithium–sulfur battery cells. We present a systematic investigation of the loading of CMK-5 carbon with variable relative amounts of sulfur and compare the results to the preparation of SnO2 (as well as TiO2, Mn2O3/Mn3O4, NiO) nanoparticle-loaded CMK-5 carbon.}}, author = {{Weinberger, Christian and Ren, Sai and Hartmann, Marc and Wagner, Thorsten and Karaman, Didem. Ş. and Rosenholm, Jessica M. and Tiemann, Michael}}, issn = {{2574-0970}}, journal = {{ACS Applied Nano Materials}}, pages = {{455--462}}, title = {{{Bimodal Mesoporous CMK-5 Carbon: Selective Pore Filling with Sulfur and SnO2 for Lithium Battery Electrodes}}}, doi = {{10.1021/acsanm.7b00307}}, year = {{2018}}, } @article{25909, abstract = {{Organic polymer-hydrogels are known to be capable of directing the nucleation and growth of inorganic materials, such as silica, metal oxides, apatite or metal chalcogenides. This approach can be exploited in the synthesis of materials that exhibit defined nanoporosity. When the organic polymer-based hydrogel is incorporated in the inorganic product, a composite is formed from which the organic component may be selectively removed, yielding nanopores in the inorganic product. Such porogenic impact resembles the concept of using soft or hard templates for porous materials. This micro-review provides a survey of select examples from the literature.}}, author = {{Weinberger, Christian and Kuckling, Dirk and Tiemann, Michael}}, issn = {{2310-2861}}, journal = {{Gels}}, title = {{{Hydrogels as Porogens for Nanoporous Inorganic Materials}}}, doi = {{10.3390/gels4040083}}, year = {{2018}}, } @article{13405, author = {{Müller, Patrick and Karhan, Kristof and Krack, Matthias and Gerstmann, Uwe and Schmidt, Wolf Gero and Bauer, Matthias and Kühne, Thomas D.}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, pages = {{712--716}}, title = {{{Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes}}}, doi = {{10.1002/jcc.25641}}, year = {{2018}}, } @article{44989, author = {{Cerajewski, U. and Träger, J. and Henkel, S. and Roos, A. H. and Brehm, Martin and Hinderberger, D.}}, journal = {{Phys. Chem. Chem. Phys.}}, pages = {{29591--29600}}, title = {{{Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures}}}, doi = {{10.1039/C8CP04912B}}, volume = {{20}}, year = {{2018}}, } @article{44986, author = {{Gehrke, S. and von Domaros, M. and Clark, R. and Hollóczki, O. and Brehm, Martin and Welton, T. and Luzar, A. and Kirchner, B.}}, journal = {{Faraday Discuss.}}, pages = {{219--245}}, title = {{{Structure and Lifetimes in Ionic Liquids and their Mixtures}}}, doi = {{10.1039/C7FD00166E}}, volume = {{206}}, year = {{2018}}, } @article{44988, author = {{Pylaeva, S. and Brehm, Martin and Sebastiani, D.}}, journal = {{Sci. Rep.}}, pages = {{13626}}, title = {{{Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects}}}, doi = {{10.1038/s41598-018-31935-z}}, volume = {{8}}, year = {{2018}}, } @article{44990, author = {{Brehm, Martin and Thomas, M.}}, journal = {{J. Chem. Inf. Model.}}, pages = {{2092--2107}}, title = {{{An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data}}}, doi = {{10.1021/acs.jcim.8b00501}}, volume = {{58 (10)}}, year = {{2018}}, } @article{44987, author = {{Brehm, Martin and Sebastiani, D.}}, journal = {{J. Chem. Phys.}}, pages = {{193802}}, title = {{{Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate}}}, doi = {{10.1063/1.5010342}}, volume = {{148}}, year = {{2018}}, } @article{25911, abstract = {{Different types of reduced graphene oxide and graphene oxide particles have been studied regarding their influence on the curing behaviour of epoxy-amine resins. Especially the specific surface area of reduced graphene oxide was selectively influenced by controlled drying of the material. The different types of reduced graphene oxide particles were used to produce epoxy-amine composites that significantly change their curing behaviour and mechanical properties. A variety of surface areas and compositions were prepared by combination of a fast heating rate and different drying methods. The combination of freeze drying with a fast heating rate leads to a large specific surface area of 680 m2/g. The morphologies of the particles were observed by scanning electron microscope and the BET surface area was measured with nitrogen-physisorption. The exfoliation quality was measured by XRD. The generated graphene oxide and thermally reduced graphene oxide particles were mixed with epoxy-amine resin. The curing behaviour was studied with rheological and differential scanning calorimetry (DSC) measurements. We observed that different surface functionalities lowers the Glass transition temperature and the gel time of an epoxy-amine curing system. In addition, we found that generated graphene oxide acts as flexibilizer. An increase of the deformation from 2.5 mm to 3.1 mm was measured by Erichsen Cupping Test.}}, author = {{Wolk, Andreas and Rosenthal, Marta and Weiß, Julia and Voigt, Markus and Wesendahl, Jan-Niklas and Hartmann, Marc and Grundmeier, Guido and Wilhelm, Rene and Meschut, Gerson and Tiemann, Michael and Bremser, Wolfgang}}, issn = {{0300-9440}}, journal = {{Progress in Organic Coatings}}, pages = {{280--289}}, title = {{{Graphene oxide as flexibilizer for epoxy amine resins}}}, doi = {{10.1016/j.porgcoat.2018.05.028}}, year = {{2018}}, } @inproceedings{1590, abstract = {{We present the submatrix method, a highly parallelizable method for the approximate calculation of inverse p-th roots of large sparse symmetric matrices which are required in different scientific applications. Following the idea of Approximate Computing, we allow imprecision in the final result in order to utilize the sparsity of the input matrix and to allow massively parallel execution. For an n x n matrix, the proposed algorithm allows to distribute the calculations over n nodes with only little communication overhead. The result matrix exhibits the same sparsity pattern as the input matrix, allowing for efficient reuse of allocated data structures. We evaluate the algorithm with respect to the error that it introduces into calculated results, as well as its performance and scalability. We demonstrate that the error is relatively limited for well-conditioned matrices and that results are still valuable for error-resilient applications like preconditioning even for ill-conditioned matrices. We discuss the execution time and scaling of the algorithm on a theoretical level and present a distributed implementation of the algorithm using MPI and OpenMP. We demonstrate the scalability of this implementation by running it on a high-performance compute cluster comprised of 1024 CPU cores, showing a speedup of 665x compared to single-threaded execution.}}, author = {{Lass, Michael and Mohr, Stephan and Wiebeler, Hendrik and Kühne, Thomas and Plessl, Christian}}, booktitle = {{Proc. Platform for Advanced Scientific Computing (PASC) Conference}}, isbn = {{978-1-4503-5891-0/18/07}}, keywords = {{approximate computing, linear algebra, matrix inversion, matrix p-th roots, numeric algorithm, parallel computing}}, location = {{Basel, Switzerland}}, publisher = {{ACM}}, title = {{{A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices}}}, doi = {{10.1145/3218176.3218231}}, year = {{2018}}, } @article{58588, author = {{Ressel, Joerg and Seewald, Oliver and Bremser, Wolfgang and Reicher, Hans-Peter and Strube, Oliver I.}}, issn = {{0300-9440}}, journal = {{Progress in Organic Coatings}}, pages = {{1--7}}, publisher = {{Elsevier BV}}, title = {{{Low friction poly(amide-imide) coatings with silicones as tethered liquids}}}, doi = {{10.1016/j.porgcoat.2018.07.029}}, volume = {{124}}, year = {{2018}}, } @article{37971, author = {{Straub, Bernd and Andexer, Jennifer N. and Arenz, Christoph and Beifuss, Uwe and Beuerle, Florian and Brasholz, Malte and Breinbauer, Rolf and Ditrich, Klaus and Ernst, Martin and Gulder, Tobias A. M. and Kordes, Markus and Krueger, Anke and Lehmann, Matthias and Lindel, Thomas and Lüdeke, Steffen and Luy, Burkhard and Meier, Michael A. R. and Mück-Lichtenfeld, Christian and Muhle-Goll, Claudia and Narine, Arun and Paradies, Jan and Pfau, Roland and Pietruszka, Jörg and Schaschke, Norbert and Senge, Mathias O. and Werner, Thomas and Werz, Daniel B. and Winter, Christian and Worgull, Dennis}}, issn = {{1439-9598}}, journal = {{Nachrichten aus der Chemie}}, keywords = {{General Chemical Engineering, General Chemistry}}, number = {{3}}, pages = {{249--280}}, publisher = {{Wiley}}, title = {{{Trendbericht Organische Chemie 2017}}}, doi = {{10.1002/nadc.20184072148}}, volume = {{66}}, year = {{2018}}, } @article{37968, author = {{Hu, Yuya and Yin, Zhiping and Werner, Thomas and Spannenberg, Anke and Wu, Xiao-Feng}}, issn = {{1434-193X}}, journal = {{European Journal of Organic Chemistry}}, keywords = {{Organic Chemistry, Physical and Theoretical Chemistry}}, number = {{10}}, pages = {{1274--1276}}, publisher = {{Wiley}}, title = {{{1,8-Diazabicyclo[5.4.0]undec-7-ene-Catalyzed Carbonylative Cyclization of Propargylic Alcohols with Elemental Sulfur}}}, doi = {{10.1002/ejoc.201701813}}, volume = {{2018}}, year = {{2018}}, }