{ "types" : { "Bookmark" : { "pluralLabel" : "Bookmarks" }, "Publication" : { "pluralLabel" : "Publications" }, "GoldStandardPublication" : { "pluralLabel" : "GoldStandardPublications" }, "GoldStandardBookmark" : { "pluralLabel" : "GoldStandardBookmarks" }, "Tag" : { "pluralLabel" : "Tags" }, "User" : { "pluralLabel" : "Users" }, "Group" : { "pluralLabel" : "Groups" }, "Sphere" : { "pluralLabel" : "Spheres" } }, "properties" : { "count" : { "valueType" : "number" }, "date" : { "valueType" : "date" }, "changeDate" : { "valueType" : "date" }, "url" : { "valueType" : "url" }, "id" : { "valueType" : "url" }, "tags" : { "valueType" : "item" }, "user" : { "valueType" : "item" } }, "items" : [ { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2472164dad0e076a669624a400e5c2a46/philippstrk", "tags" : [ "ag-schlaich","exc2075","pn3" ], "intraHash" : "472164dad0e076a669624a400e5c2a46", "interHash" : "952999cda585d7085b9bab8b87535944", "label" : "NMR Investigation of Water in Salt Crusts: Insights from Experiments and Molecular Simulations", "user" : "philippstrk", "description" : "", "date" : "2023-11-23 15:53:13", "changeDate" : "2023-11-23 15:53:13", "count" : 10, "pub-type": "article", "journal": "Langmuir","publisher":"American Chemical Society", "year": "2023", "url": "https://doi.org/10.1021/acs.langmuir.3c00036", "author": [ "Simon Gravelle","Sabina Haber-Pohlmeier","Carlos Mattea","Siegfried Stapf","Christian Holm","Alexander Schlaich" ], "authors": [ {"first" : "Simon", "last" : "Gravelle"}, {"first" : "Sabina", "last" : "Haber-Pohlmeier"}, {"first" : "Carlos", "last" : "Mattea"}, {"first" : "Siegfried", "last" : "Stapf"}, {"first" : "Christian", "last" : "Holm"}, {"first" : "Alexander", "last" : "Schlaich"} ], "volume": "39","number": "22","pages": "7548--7556","abstract": "The evaporation of water from bare soil is often accompanied by the formation of a layer of crystallized salt, a process that must be understood in order to address the issue of soil salinization. Here, we use nuclear magnetic relaxation dispersion measurements to better understand the dynamic properties of water within two types of salt crusts: sodium chloride (NaCl) and sodium sulfate (Na2SO4). Our experimental results display a stronger dispersion of the relaxation time T1 with frequency for the case of sodium sulfate as compared to sodium chloride salt crusts. To gain insight into these results, we perform molecular dynamics simulations of salt solutions confined within slit nanopores made of either NaCl or Na2SO4. We find a strong dependence of the value of the relaxation time T1 on pore size and salt concentration. Our simulations reveal the complex interplay between the adsorption of ions at the solid surface, the structure of water near the interface, and the dispersion of T1 at low frequency, which we attribute to adsorption\u2013desorption events.", "shorttitle" : "NMR Investigation of Water in Salt Crusts", "shortjournal" : "Langmuir", "file" : "/home/pstaerk/Zotero/storage/XQS6MXB2/Gravelle et al. - 2023 - NMR Investigation of Water in Salt Crusts Insight.pdf", "issn" : "0743-7463", "journaltitle" : "Langmuir", "doi" : "10.1021/acs.langmuir.3c00036", "urldate" : "2023-11-23", "bibtexKey": "gravelle23a" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2e2b3f4e11542062d11999a49cc4cf936/philippstrk", "tags" : [ "ag-schlaich","exc2075","pn1","pn3","pn3-a9","sfb1333","updated" ], "intraHash" : "e2b3f4e11542062d11999a49cc4cf936", "interHash" : "3e600ed6517090326c119d9399f38302", "label" : "A screening of results on the decay length in concentrated electrolytes", "user" : "philippstrk", "description" : "", "date" : "2023-06-13 14:30:04", "changeDate" : "2023-11-23 15:39:37", "count" : 13, "pub-type": "article", "journal": "Faraday Discussions", "year": "2023", "url": "https://doi.org/10.1039/d3fd00043e ", "author": [ "Henrik Jäger","Alexander Schlaich","Jie Yang","Cheng Lian","Svyatoslav Kondrat","Christian Holm" ], "authors": [ {"first" : "Henrik", "last" : "Jäger"}, {"first" : "Alexander", "last" : "Schlaich"}, {"first" : "Jie", "last" : "Yang"}, {"first" : "Cheng", "last" : "Lian"}, {"first" : "Svyatoslav", "last" : "Kondrat"}, {"first" : "Christian", "last" : "Holm"} ], "doi" : "10.1039/d3fd00043e", "bibtexKey": "jager2023screening" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2bddfbc66dde1087baf8458f661158d3e/philippstrk", "tags" : [ "ag-schlaich","exc2075","icp","pn1","pn3","preprint" ], "intraHash" : "bddfbc66dde1087baf8458f661158d3e", "interHash" : "185d3eeb3fe0afcedc5255688cb16bda", "label" : "The possible role of lipid bilayer properties in the evolutionary disappearance of betaine lipids in seed plants.", "user" : "philippstrk", "description" : "The possible role of lipid bilayer properties in the evolutionary disappearance of betaine lipids in seed plants. | bioRxiv", "date" : "2023-06-13 09:20:53", "changeDate" : "2023-06-13 14:30:52", "count" : 2, "pub-type": "article", "journal": "bioRxiv","publisher":"Cold Spring Harbor Laboratory", "year": "2023", "url": "https://www.biorxiv.org/content/early/2023/06/09/2023.01.24.525350", "author": [ "Stéphanie Bolik","Alexander Schlaich","Tetiana Mukhina","Alberto Amato","Olivier Bastien","Emanuel Schneck","Bruno Demé","Juliette Jouhet" ], "authors": [ {"first" : "Stéphanie", "last" : "Bolik"}, {"first" : "Alexander", "last" : "Schlaich"}, {"first" : "Tetiana", "last" : "Mukhina"}, {"first" : "Alberto", "last" : "Amato"}, {"first" : "Olivier", "last" : "Bastien"}, {"first" : "Emanuel", "last" : "Schneck"}, {"first" : "Bruno", "last" : "Demé"}, {"first" : "Juliette", "last" : "Jouhet"} ], "abstract": "Phosphate is vital for plant and algae growth, yield, and survival, but in most environments, it is poorly available. To cope with phosphate starvation, photosynthetic organisms used their phospholipids as a phosphate reserve. In microalgae, betaine lipids replace phospholipids whereas, in higher plants, betaine lipid synthesis is lost, driving plants to other strategies. The aim of this work was to evaluate to what extent betaine lipids and PC lipids share physicochemical properties and could thus substitute each other. Using neutron diffraction and molecular dynamics simulations of two synthetic lipids, dipalmitoylphosphatidylcholine (DPPC) and dipalmitoyl-diacylglyceryl-N,N,N-trimethylhomoserine (DP-DGTS), we show that DP-DGTS bilayers are thicker, more rigid, and mutually more repulsive than DPPC bilayers. The different properties and hydration response of PC and DGTS provide an explanation for the diversity of betaine lipids observed in marine organisms and for their disappearance in seed plants.Competing Interest StatementThe authors have declared no competing interest.", "eprint" : "https://www.biorxiv.org/content/early/2023/06/09/2023.01.24.525350.full.pdf", "doi" : "10.1101/2023.01.24.525350", "elocation-id" : "2023.01.24.525350", "bibtexKey": "Bolik2023.01.24.525350" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/225286e031a82a32748e793694d693174/philippstrk", "tags" : [ "ag-schlaich","exc2075","icp","myown","peerreviewed","pn1","pn3","postprint" ], "intraHash" : "25286e031a82a32748e793694d693174", "interHash" : "679bd8d46b34948a925b75aa30b54f44", "label" : "The Three-Phase Contact Potential Difference Modulates the Water Surface Charge", "user" : "philippstrk", "description" : "", "date" : "2023-06-13 09:16:20", "changeDate" : "2023-11-23 15:41:37", "count" : 6, "pub-type": "article", "journal": "The Journal of Physical Chemistry Letters","publisher":"American Chemical Society (ACS)", "year": "2023", "url": "https://doi.org/10.1021%2Facs.jpclett.3c00479", "author": [ "Vasily Artemov","Laura Frank","Roman Doronin","Philipp Stärk","Alexander Schlaich","Anton Andreev","Thomas Leisner","Aleksandra Radenovic","Alexei Kiselev" ], "authors": [ {"first" : "Vasily", "last" : "Artemov"}, {"first" : "Laura", "last" : "Frank"}, {"first" : "Roman", "last" : "Doronin"}, {"first" : "Philipp", "last" : "Stärk"}, {"first" : "Alexander", "last" : "Schlaich"}, {"first" : "Anton", "last" : "Andreev"}, {"first" : "Thomas", "last" : "Leisner"}, {"first" : "Aleksandra", "last" : "Radenovic"}, {"first" : "Alexei", "last" : "Kiselev"} ], "volume": "14","number": "20","pages": "4796--4802", "doi" : "10.1021/acs.jpclett.3c00479", "bibtexKey": "Artemov_2023" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2e38881e9f740f7272d2613c72e759f1e/philippstrk", "tags" : [ "ag-schlaich","exc2075","icp","pn1","pn3","preprint" ], "intraHash" : "e38881e9f740f7272d2613c72e759f1e", "interHash" : "02de4e2acdcaa299b05c59045f0a67a3", "label" : "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations of PEG-water mixtures", "user" : "philippstrk", "description" : "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations of PEG-water mixtures | Physical Chemistry | ChemRxiv | Cambridge Open Engage", "date" : "2023-06-13 09:12:40", "changeDate" : "2023-06-13 14:31:54", "count" : 6, "pub-type": "article", "publisher":"American Chemical Society (ACS)", "year": "2023", "url": "https://doi.org/10.26434%2Fchemrxiv-2022-f90tv-v4", "author": [ "Simon Gravelle","David Beyer","Mariano Brito","Alexander Schlaich","Christian Holm" ], "authors": [ {"first" : "Simon", "last" : "Gravelle"}, {"first" : "David", "last" : "Beyer"}, {"first" : "Mariano", "last" : "Brito"}, {"first" : "Alexander", "last" : "Schlaich"}, {"first" : "Christian", "last" : "Holm"} ], "doi" : "10.26434/chemrxiv-2022-f90tv-v4", "bibtexKey": "Gravelle_2023" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2dccbf673c4c0bcceda27b1efe45047cb/philippstrk", "tags" : [ "ag-schlaich","exc2075","icp","pn1","pn3","preprint" ], "intraHash" : "dccbf673c4c0bcceda27b1efe45047cb", "interHash" : "3d1ed07c85848e4ead251fd5bf40b4c1", "label" : "Preprint: Reconstruction of NMR Relaxation Rates from Coarse-Grained Polymer Simulations", "user" : "philippstrk", "description" : "Preprint: Reconstruction of NMR Relaxation Rates from Coarse-Grained Polymer Simulations | Physical Chemistry | ChemRxiv | Cambridge Open Engage", "date" : "2023-01-18 12:01:59", "changeDate" : "2023-06-13 14:23:07", "count" : 1, "pub-type": "article", "publisher":"American Chemical Society (ACS)", "year": "2022", "url": "https://doi.org/10.26434%2Fchemrxiv-2022-f90tv", "author": [ "Simon Gravelle","David Beyer","Mariano Brito","Alexander Schlaich","Christian Holm" ], "authors": [ {"first" : "Simon", "last" : "Gravelle"}, {"first" : "David", "last" : "Beyer"}, {"first" : "Mariano", "last" : "Brito"}, {"first" : "Alexander", "last" : "Schlaich"}, {"first" : "Christian", "last" : "Holm"} ], "doi" : "10.26434/chemrxiv-2022-f90tv", "bibtexKey": "Gravelle_2022" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/21d9883df0b2cdaab288b764183516ba5/philippstrk", "tags" : [ "ag-schlaich","exc2075","pn1","pn3","preprint" ], "intraHash" : "1d9883df0b2cdaab288b764183516ba5", "interHash" : "a34bcd2d42bb6fbb360e115e9a81dbc3", "label" : "Preprint: NMR Investigation of Water in Salt Crusts: Insights from Experiments and Molecular Simulations", "user" : "philippstrk", "description" : "Preprint: NMR Investigation of Water in Salt Crusts: Insights from Experiments and Molecular Simulations | Physical Chemistry | ChemRxiv | Cambridge Open Engage", "date" : "2023-01-18 11:53:33", "changeDate" : "2023-06-13 14:23:22", "count" : 1, "pub-type": "article", "publisher":"American Chemical Society (ACS)", "year": "2023", "url": "https://doi.org/10.26434%2Fchemrxiv-2023-6dml7", "author": [ "Simon Gravelle","Sabina Haber-Pohlmeier","Carlos Mattea","Siegfried Stapf","Christian Holm","Alexander Schlaich" ], "authors": [ {"first" : "Simon", "last" : "Gravelle"}, {"first" : "Sabina", "last" : "Haber-Pohlmeier"}, {"first" : "Carlos", "last" : "Mattea"}, {"first" : "Siegfried", "last" : "Stapf"}, {"first" : "Christian", "last" : "Holm"}, {"first" : "Alexander", "last" : "Schlaich"} ], "doi" : "10.26434/chemrxiv-2023-6dml7", "bibtexKey": "Gravelle_2023" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/20159b2424d57a53dfdb29a40a5c0baee/philippstrk", "tags" : [ "ag-schlaich","exc2075","icp","myown","pn1","pn3" ], "intraHash" : "0159b2424d57a53dfdb29a40a5c0baee", "interHash" : "bd0c5d70399e298aaf5e9157e39f4fbf", "label" : "Preprint: Elucidating contact electrification mechanism of water", "user" : "philippstrk", "description" : "[2212.14758] Preprint: Elucidating contact electrification mechanism of water", "date" : "2023-01-18 11:49:12", "changeDate" : "2023-06-13 14:23:41", "count" : 1, "pub-type": "article", "year": "2022", "url": "", "author": [ "Vasily Artemov","Laura Frank","Roman Doronin","Philipp Stärk","Alexander Schlaich","Anton Andreev","Thomas Leisner","Aleksandra Radenovic","Alexei Kiselev" ], "authors": [ {"first" : "Vasily", "last" : "Artemov"}, {"first" : "Laura", "last" : "Frank"}, {"first" : "Roman", "last" : "Doronin"}, {"first" : "Philipp", "last" : "Stärk"}, {"first" : "Alexander", "last" : "Schlaich"}, {"first" : "Anton", "last" : "Andreev"}, {"first" : "Thomas", "last" : "Leisner"}, {"first" : "Aleksandra", "last" : "Radenovic"}, {"first" : "Alexei", "last" : "Kiselev"} ], "eprint" : "2212.14758", "archiveprefix" : "arXiv", "primaryclass" : "cond-mat.soft", "bibtexKey": "artemov2022elucidating" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2b42de2b14cbe9dfc8a8cf8b850f2d51b/philippstrk", "tags" : [ "ag-schlaich","pa-c","rp-c1","sfb1313" ], "intraHash" : "b42de2b14cbe9dfc8a8cf8b850f2d51b", "interHash" : "405b69dd9a46f05a6b0fcb3a3b67198f", "label" : "Transport of thin water films: from thermally activated random walks to hydrodynamics", "user" : "philippstrk", "description" : "", "date" : "2022-09-22 15:29:46", "changeDate" : "2023-06-13 14:32:18", "count" : 7, "pub-type": "article", "journal": "The Journal of Chemical Physics", "year": "2022", "url": "https://doi.org/10.1063/5.0099646", "author": [ "Simon Gravelle","Christian Holm","Alexander Schlaich" ], "authors": [ {"first" : "Simon", "last" : "Gravelle"}, {"first" : "Christian", "last" : "Holm"}, {"first" : "Alexander", "last" : "Schlaich"} ], "abstract": "Under ambient atmospheric conditions, a thin film of water wets many solid surfaces, including insulators, ice, and salt. The film thickness as well as its transport behavior sensitively depend on the surrounding humidity. Understanding this intricate interplay is of highest relevance for water transport through porous media, particularly in the context of soil salinization induced by evaporation. Here, we use molecular simulations to evaluate the transport properties of thin water films on prototypical salt and soil interfaces, namely NaCl and silica solid surfaces. Our results showtwo distinct regimes for water transport: at low water coverage, the film permeance scales linearly with the adsorbed amount, in agreement with the activated random walk model.For thicker water films, the permeance scales as the adsorbed amount to the power of 3, in line with the Stokes equation. By comparing results obtained for silica and NaCl surfaces, we find that, at low water coverage, water permeance at the silica surface is considerably lower than at the NaCl surface, which we attribute to difference in hydrogen bonding. We also investigate the effect of atomic surface defects on the transport properties. Finally, in the context of water transport through porous material, we determine the humidity-dependent crossover between a vapor dominated and a thin film dominated transport regimes depending on the pore size.", "eprint" : "https://doi.org/10.1063/5.0099646", "doi" : "10.1063/5.0099646", "bibtexKey": "doi:10.1063/5.0099646" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2768d3d77eaccdd7a2a63eec9aa6e25e8/philippstrk", "tags" : [ "ag-schlaich","peerreviewed" ], "intraHash" : "768d3d77eaccdd7a2a63eec9aa6e25e8", "interHash" : "24bc9b2d3c3a525c47c33286b201bc5f", "label" : "Dielectric Constant of Aqueous Solutions of Proteins and Organic Polymers from Molecular Dynamics Simulations", "user" : "philippstrk", "description" : "Dielectric Constant of Aqueous Solutions of Proteins and Organic Polymers from Molecular Dynamics Simulations: The Journal of Chemical Physics: Vol 0, No ja", "date" : "2022-05-30 17:02:10", "changeDate" : "2023-11-23 15:54:51", "count" : 6, "pub-type": "article", "journal": "The Journal of Chemical Physics", "year": "2022", "url": "https://doi.org/10.1063/5.0089397 ", "author": [ "Susanne Liese","Alexander Schlaich","Roland R. Netz" ], "authors": [ {"first" : "Susanne", "last" : "Liese"}, {"first" : "Alexander", "last" : "Schlaich"}, {"first" : "Roland R.", "last" : "Netz"} ], "abstract": "The dielectric constant of water/oligomer mixtures, spanning the range from pure water to pure oligomeric melts, is investigated using molecular dynamics (MD) simulations. As prototypical water-soluble organic substances we consider neutral poly-glycine, poly-ethylene glycol and charged monomeric propanic acid. As the water content is reduced, the dielectric constant decreases but does not follow an ideal mixing behavior. The deviations from ideal mixing originate primarily in the non-linear relation between the oligomer mass fraction and collective polarization effects. We find that the dielectric constant is dominated by water polarization, even if the oligomer mass fraction exceeds 50\\%. By a double extrapolation of the MD simulation results to the limit of vanishing water fraction and to the limit of infinite oligomeric chain length, we estimate the orientational contribution to the dielectric constant of the pure polymeric melts. By this procedure, we obtain ε = 17 plus minus 2 for polyglycine and ε = 1 plus minus 0.3 for polyethylene glycol. The large difference is rationalized by polarization correlations of glycine units. Interestingly, we find constant temperature simulations to outperform replica exchange simulations in terms of equilibration speed.", "eprint" : "https://doi.org/10.1063/5.0089397", "doi" : "10.1063/5.0089397", "bibtexKey": "doi:10.1063/5.0089397" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/23c2cbabc8182857ae0327013585b8cc2/philippstrk", "tags" : [ "ag-schlaich","peerreviewed","postprint" ], "intraHash" : "3c2cbabc8182857ae0327013585b8cc2", "interHash" : "affc5dbf19a0cb6b82ead1c7e0d66d27", "label" : "Water at charged interfaces", "user" : "philippstrk", "description" : "Water at charged interfaces | Nature Reviews Chemistry", "date" : "2022-05-30 17:01:31", "changeDate" : "2022-09-07 14:08:26", "count" : 1, "pub-type": "article", "journal": "Nature Reviews Chemistry", "year": "2021", "url": "https://doi.org/10.1038/s41570-021-00293-2", "author": [ "Grazia Gonella","Ellen H. G. Backus","Yuki Nagata","Douwe J. Bonthuis","Philip Loche","Alexander Schlaich","Roland R. Netz","Angelika Kühnle","Ian T. McCrum","Marc T. M. Koper","Martin Wolf","Bernd Winter","Gerard Meijer","R. Kramer Campen","Mischa Bonn" ], "authors": [ {"first" : "Grazia", "last" : "Gonella"}, {"first" : "Ellen H. G.", "last" : "Backus"}, {"first" : "Yuki", "last" : "Nagata"}, {"first" : "Douwe J.", "last" : "Bonthuis"}, {"first" : "Philip", "last" : "Loche"}, {"first" : "Alexander", "last" : "Schlaich"}, {"first" : "Roland R.", "last" : "Netz"}, {"first" : "Angelika", "last" : "Kühnle"}, {"first" : "Ian T.", "last" : "McCrum"}, {"first" : "Marc T. M.", "last" : "Koper"}, {"first" : "Martin", "last" : "Wolf"}, {"first" : "Bernd", "last" : "Winter"}, {"first" : "Gerard", "last" : "Meijer"}, {"first" : "R. Kramer", "last" : "Campen"}, {"first" : "Mischa", "last" : "Bonn"} ], "volume": "5","number": "7","pages": "466--485","abstract": "The ubiquity of aqueous solutions in contact with charged surfaces and the realization that the molecular-level details of water--surface interactions often determine interfacial functions and properties relevant in many natural processes have led to intensive research. Even so, many open questions remain regarding the molecular picture of the interfacial organization and preferential alignment of water molecules, as well as the structure of water molecules and ion distributions at different charged interfaces. While water, solutes and charge are present in each of these systems, the substrate can range from living tissues to metals. This diversity in substrates has led to different communities considering each of these types of aqueous interface. In this Review, by considering water in contact with metals, oxides and biomembranes, we show the essential similarity of these disparate systems. While in each case the classical mean-field theories can explain many macroscopic and mesoscopic observations, it soon becomes apparent that such theories fail to explain phenomena for which molecular properties are relevant, such as interfacial chemical conversion. We highlight the current knowledge and limitations in our understanding and end with a view towards future opportunities in the field.", "issn" : "2397-3358", "doi" : "10.1038/s41570-021-00293-2", "bibtexKey": "Gonella2021" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2ff39cadcbf07e54589fadd15a26d68e0/philippstrk", "tags" : [ "ag-schlaich","peerreviewed","postprint" ], "intraHash" : "ff39cadcbf07e54589fadd15a26d68e0", "interHash" : "cdb372db2fe4d36eae2f089466a3c8d7", "label" : "The Presence of a Wall Enhances the Probability for Ring-Closing Metathesis: Insights from Classical Polymer Theory and Atomistic Simulations", "user" : "philippstrk", "description" : "", "date" : "2022-05-30 17:00:58", "changeDate" : "2022-09-07 14:32:51", "count" : 1, "pub-type": "article", "journal": "Macromolecular Theory and Simulations", "year": "2021", "url": "https://onlinelibrary.wiley.com/doi/abs/10.1002/mats.202000076", "author": [ "Ingo Tischler","Alexander Schlaich","Christian Holm" ], "authors": [ {"first" : "Ingo", "last" : "Tischler"}, {"first" : "Alexander", "last" : "Schlaich"}, {"first" : "Christian", "last" : "Holm"} ], "volume": "30","number": "2","pages": "2000076","abstract": "The probability distribution of chain ends meeting when one end of the polymer is fixed to a certain distance to a reflecting wall is investigated. For an ideal polymer chain the probability distribution can be evaluated analytically via classic polymer theory. These analytical predictions are compared to atomistic MD simulations of one tethered alkane chain close to the wall. The results demonstrate that a confining wall can lead to a significant increase in the return probability for the chain ends, and thus, can increase the occurrence of ring-closing reactions. It is further demonstrated that the excess return probability shows a maximum at a certain distance, thereby yielding an optimal catalyst position in the ring-closing reaction.", "annotation" : "\\_eprint: https://onlinelibrary.wiley.com/doi/pdf/10.1002/mats.202000076", "shorttitle" : "The Presence of a Wall Enhances the Probability for Ring-Closing Metathesis", "issn" : "1521-3919", "langid" : "english", "journaltitle" : "Macromolecular Theory and Simulations", "doi" : "10.1002/mats.202000076", "urldate" : "2022-05-30", "bibtexKey": "tischler21a" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/226742b2afb09f03fe93c1e48f6fed2fa/philippstrk", "tags" : [ "ag-schlaich","peerreviewed","postprint" ], "intraHash" : "26742b2afb09f03fe93c1e48f6fed2fa", "interHash" : "9f0b8528b2a318aa8996c1a372879022", "label" : "Molecular interpretation of the non-Newtonian viscoelastic behavior of liquid water at high frequencies", "user" : "philippstrk", "description" : "Phys. Rev. Fluids 5, 103301 (2020) - Molecular interpretation of the non-Newtonian viscoelastic behavior of liquid water at high frequencies", "date" : "2022-05-30 16:57:02", "changeDate" : "2022-09-07 14:08:10", "count" : 1, "pub-type": "article", "journal": "Phys. Rev. Fluids","publisher":"American Physical Society", "year": "2020", "url": "https://link.aps.org/doi/10.1103/PhysRevFluids.5.103301", "author": [ "Julius C. F. Schulz","Alexander Schlaich","Matthias Heyden","Roland R. Netz","Julian Kappler" ], "authors": [ {"first" : "Julius C. F.", "last" : "Schulz"}, {"first" : "Alexander", "last" : "Schlaich"}, {"first" : "Matthias", "last" : "Heyden"}, {"first" : "Roland R.", "last" : "Netz"}, {"first" : "Julian", "last" : "Kappler"} ], "volume": "5","number": "10","pages": "103301","abstract": "Using classical and $a\\rule00exb$ $i\\rule00exn\\rule00exi\\rule00ext\\rule00exi\\rule00exo$ molecular dynamics simulations, we calculate the frequency-dependent shear viscosity of pure liquid water and water--glycerol mixtures. In agreement with recent experiments, we find deviations from Newtonian-fluid behavior in the THz regime, and introduce a continuum viscoelastic model (CVM) to describe the observed viscosity spectrum of pure water. We relate features of the CVM to the microscopic dynamics of water molecule clusters. Our model bridges hydrodynamic and molecular approaches to water dynamics, quantifying the viscoelastic response on short timescales where a Newtonian-fluid model breaks down.", "numpages" : "17", "doi" : "10.1103/PhysRevFluids.5.103301", "bibtexKey": "PhysRevFluids.5.103301" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2af475960ed4f10deed3bcd35cea0118c/philippstrk", "tags" : [ "ag-schlaich","peerreviewed","postprint" ], "intraHash" : "af475960ed4f10deed3bcd35cea0118c", "interHash" : "146b963016101578e424e8b51580ea27", "label" : "Universal and Nonuniversal Aspects of Electrostatics in Aqueous Nanoconfinement", "user" : "philippstrk", "description" : "Universal and Nonuniversal Aspects of Electrostatics in Aqueous Nanoconfinement | The Journal of Physical Chemistry B", "date" : "2022-05-30 16:55:13", "changeDate" : "2022-09-07 14:08:52", "count" : 1, "pub-type": "article", "journal": "The Journal of Physical Chemistry B", "year": "2020", "url": "https://doi.org/10.1021/acs.jpcb.0c01967 ", "author": [ "Philip Loche","Cihan Ayaz","Amanuel Wolde-Kidan","Alexander Schlaich","Roland R. Netz" ], "authors": [ {"first" : "Philip", "last" : "Loche"}, {"first" : "Cihan", "last" : "Ayaz"}, {"first" : "Amanuel", "last" : "Wolde-Kidan"}, {"first" : "Alexander", "last" : "Schlaich"}, {"first" : "Roland R.", "last" : "Netz"} ], "volume": "124","number": "21","pages": "4365-4371","note": "PMID: 32364728","abstract": "Dielectric water properties, which significantly change in confinement, determine electrostatic interactions and thereby influence all molecular forces and chemical reactions. We present comparative simulations of water between graphene sheets, decanol monolayers, and phospholipid and glycolipid bilayers. Generally, dielectric profiles strongly differ in perpendicular and parallel surface directions and for large surface separation decay to the bulk value 1\u20132 nm away from the surface. Polar surface groups enhance the local interfacial dielectric response and for phospholipid bilayers induce a giant parallel contribution. A mapping on a box model with asymptotically determined effective water layer widths demonstrates that the perpendicular effective dielectric constant for all systems decreases for confinement below a nanometer, while the parallel one stays rather constant. The confinement-dependent perpendicular effective dielectric constant for graphene is in agreement with experimental data only if the effective water layer width is suitably adjusted. The interactions between two charges at small separation depend on the product of parallel and perpendicular effective water dielectric components; for large separation the interactions depend on the confining medium. For metallic confining media the interactions at large separation decay exponentially with a decay length that depends on the ratio of the effective parallel and perpendicular water dielectric components.", "eprint" : "https://doi.org/10.1021/acs.jpcb.0c01967", "doi" : "10.1021/acs.jpcb.0c01967", "bibtexKey": "doi:10.1021/acs.jpcb.0c01967" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/282ea1ee7ac01a7a3a97f269a77c5d7cf/philippstrk", "tags" : [ "EXC2075","ag-schlaich","peerReviewed","pn1","pn3","postPrint" ], "intraHash" : "82ea1ee7ac01a7a3a97f269a77c5d7cf", "interHash" : "65dd8091659a607d40b5e086109ea2b7", "label" : "Electronic screening using a virtual Thomas--Fermi fluid for predicting wetting and phase transitions of ionic liquids at metal surfaces", "user" : "philippstrk", "description" : "", "date" : "2021-12-07 17:14:37", "changeDate" : "2023-11-23 15:56:25", "count" : 7, "pub-type": "article", "journal": "Nature Materials", "year": "2021", "url": "https://doi.org/10.1038/s41563-021-01121-0", "author": [ "Alexander Schlaich","Dongliang Jin","Lyderic Bocquet","Benoit Coasne" ], "authors": [ {"first" : "Alexander", "last" : "Schlaich"}, {"first" : "Dongliang", "last" : "Jin"}, {"first" : "Lyderic", "last" : "Bocquet"}, {"first" : "Benoit", "last" : "Coasne"} ], "abstract": "Of relevance to energy storage, electrochemistry and catalysis, ionic and dipolar liquids display unexpected behaviours---especially in confinement. Beyond adsorption, over-screening and crowding effects, experiments have highlighted novel phenomena, such as unconventional screening and the impact of the electronic nature---metallic versus insulating---of the confining surface. Such behaviours, which challenge existing frameworks, highlight the need for tools to fully embrace the properties of confined liquids. Here we introduce a novel approach that involves electronic screening while capturing molecular aspects of interfacial fluids. Although available strategies consider perfect metal or insulator surfaces, we build on the Thomas--Fermi formalism to develop an effective approach that deals with any imperfect metal between these asymptotes. Our approach describes electrostatic interactions within the metal through a `virtual' Thomas--Fermi fluid of charged particles, whose Debye length sets the screening length $łambda$. We show that this method captures the electrostatic interaction decay and electrochemical behaviour on varying $łambda$. By applying this strategy to an ionic liquid, we unveil a wetting transition on switching from insulating to metallic conditions.", "issn" : "1476-4660", "doi" : "10.1038/s41563-021-01121-0", "bibtexKey": "Schlaich2021" } ] }