Search Results - "Landsgesell, Jonas"
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Simulation of weak polyelectrolytes: a comparison between the constant pH and the reaction ensemble method
Published in The European physical journal. ST, Special topics (01-04-2017)“…The reaction ensemble and the constant pH method are well-known chemical equilibrium approaches to simulate protonation and deprotonation reactions in…”
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2
Grand-Reaction Method for Simulations of Ionization Equilibria Coupled to Ion Partitioning
Published in Macromolecules (28-04-2020)“…We developed a new method for coarse-grained simulations of acid–base equilibria in a system coupled to a reservoir at a given pH and concentration of added…”
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3
Computer Simulations of Static and Dynamical Properties of Weak Polyelectrolyte Nanogels in Salty Solutions
Published in Gels (27-12-2017)“…We investigate the chemical equilibria of weak polyelectrolyte nanogels with reaction ensemble Monte Carlo simulations. With this method, the chemical identity…”
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Cell Model Approaches for Predicting the Swelling and Mechanical Properties of Polyelectrolyte Gels
Published in Macromolecules (10-12-2019)“…We present two successive mean-field approximations for describing the mechanical properties and the swelling equilibrium of polyelectrolyte gels in contact…”
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The pH-Dependent Swelling of Weak Polyelectrolyte Hydrogels Modeled at Different Levels of Resolution
Published in Macromolecules (26-04-2022)“…The swelling of polyelectrolyte hydrogels has been often explained using simple models derived from the Flory–Rehner model. While these models qualitatively…”
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ESPResSo 4.0 – an extensible software package for simulating soft matter systems
Published in The European physical journal. ST, Special topics (01-03-2019)“…ESPResSo is an extensible simulation package for research on soft matter. This versatile molecular dynamics program was originally developed for coarse-grained…”
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Modeling Gel Swelling Equilibrium in the Mean Field: From Explicit to Poisson-Boltzmann Models
Published in Physical review letters (24-05-2019)“…We develop a double mean-field theory for charged macrogels immersed in electrolyte solutions in the spirit of the cell model approach. We first demonstrate…”
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On the efficiency of a hydrogel-based desalination cycle
Published in Desalination (15-07-2017)“…Polyelectrolyte based hydrogels swollen in seawater can release partially desalinated water under compression, and hence can be used as desalination agents. We…”
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Erratum: Modeling Gel Swelling Equilibrium in the Mean Field: From Explicit to Poisson-Boltzmann Models [Phys. Rev. Lett. 122, 208002 (2019)]
Published in Physical review letters (20-03-2020)“…This corrects the article DOI: 10.1103/PhysRevLett.122.208002…”
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Modeling of weak polyelectrolyte hydrogels under compression – Implications for water desalination
Published in Desalination (15-06-2021)“…Hydrogels immersed in salty solutions induce partitioning of small ions that can be exploited for water desalination. This partitioning also affects the H+…”
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Correction to “Grand-Reaction Method for Simulations of Ionization Equilibria Coupled to Ion Partitioning”
Published in Macromolecules (08-02-2022)Get full text
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Erratum to: Simulation of weak polyelectrolytes: a comparison between the constant pH and the reaction ensemble method: Eur. Phys. J. Special Topics 226, 725–736 (2017), https://doi.org/10.1140/epjst/e2016-60324-3
Published in The European physical journal. ST, Special topics (01-12-2019)“…In the final print version of the article formulas (11) and (12) are wrong…”
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13
Wang–Landau Reaction Ensemble Method: Simulation of Weak Polyelectrolytes and General Acid–Base Reactions
Published in Journal of chemical theory and computation (14-02-2017)“…We present a novel method for the study of weak polyelectrolytes and general acid–base reactions in molecular dynamics and Monte Carlo simulations. The…”
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14
Influence of weak groups on polyelectrolyte mobilities
Published in Electrophoresis (01-03-2019)“…The ionization of dissociable groups in weak polyelectrolytes does not occur in a homogenous fashion. Monomer connectivity imposes constraints on the…”
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Erratum to: Simulation of weak polyelectrolytes: a comparison between the constant pH and the reaction ensemble method
Published in The European physical journal. ST, Special topics (01-01-2019)“…In the final print version of the article formulas (11) and (12) are wrong…”
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16
Modeling the current modulation of dsDNA in nanopores – from mean-field to atomistic and back
Published in The European physical journal. ST, Special topics (01-03-2019)“…All-atom molecular dynamics (MD) simulations of double stranded DNA (dsDNA) translocating through a cylindrical nanopore by Kesselheim et al. [Phys. Rev. Lett…”
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17
Efficient Polyline Surface Mapping with Strong Error Bounds
Published in IECON 2021 – 47th Annual Conference of the IEEE Industrial Electronics Society (13-10-2021)“…We propose a novel surface mapping algorithm processing sensor data from, e.g., stereo or structure from motion video, triangulating ultrasonic, lidar, or…”
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Conference Proceeding -
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Cell Model Approaches for Predicting the Swelling and Mechanical Properties of Polyelectrolyte Gels
Published 06-11-2019“…We present two successive mean-field approximations for describing the mechanical properties and the swelling equilibrium of polyelectrolyte gels in contact…”
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Journal Article -
19
Simulation of weak polyelectrolytes: A comparison between the constant pH and the reaction ensemble method
Published 16-02-2017“…The reaction ensemble and the constant pH method are well-known chemical equilibrium approaches to simulate protonation and deprotonation reactions in…”
Get full text
Journal Article -
20
Modeling Gel Swelling Equilibrium in Mean-Field: From explicit Models to Poisson-Boltzmann
Published 13-05-2019“…We develop a double mean-field theory for charged macrogels immersed in electrolyte solutions in the spirit of the cell model approach. We first demonstrate…”
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Journal Article