Ralf Ludwig

Experimental and molecular dynamics study of hydrogen solubility in dodecane and an alkane-based lubricating oil

Matthis Richter, Dzmitry H. Zaitsau, Kyrylo Yeromin, Ralf Ludwig et autres

Verbundprojekt ViFoNet - Videobasierte Fortbildungsmodule zum digital gestützten Unterrichten; Teilprojekte des Standorts LMU München; Teilprojekte: TP 4.1: el mundo DIGITAL; TP 4.2: BNEBoxPlus; TP 4.3: BNE-UO@LMU

Ralf Ludwig, Katrin Geneuss, Wolfgang Then, Sabine Anselm et autres

Die steigende Bedeutung von digitalen Tools und Medien in Schule und Unterricht bedingt einen ebenso gesteigerten Bedarf an Fortbildungsangeboten, damit Lehrkräfte Kompetenzen im Umgang mit diesen (weiter)entwickeln können. Das Verbundprojekt ViFoNet adressierte die Erforschung, Erstellung, Durchführung, Evaluation und Dissemination solche videobasierter Fortbildungskonzepte …

Deciphering the anion dynamics in the fully deuterated pyridinium-based ionic liquid [C5Py][NTf2] via 19F fast field cycling NMR relaxometry and MD simulation

Dietmar Paschek, Ralf Ludwig, Anne Strate, Lennart Kruse et autres

This repository is associated with the scientific publication titled 'Deciphering the anion dynamics in the fully deuterated pyridinium-based ionic liquid [C5Py][NTf2] via 19F fast field cycling NMR relaxometry and MD simulation'. The "sim_exp_data.zip" folder contains both simulation input files and experimental data …

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Deciphering the anion dynamics in the fully deuterated pyridinium-based ionic liquid [C5Py][NTf2] via 19F fast field cycling NMR relaxometry and MD simulation

Dietmar Paschek, Ralf Ludwig, Anne Strate, Lennart Kruse et autres

This repository is associated with the scientific publication titled 'Deciphering the anion dynamics in the fully deuterated pyridinium-based ionic liquid [C5Py][NTf2] via 19F fast field cycling NMR relaxometry and MD simulation'. The "sim_exp_data.zip" folder contains both simulation input files and experimental data …

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Tributylphosphonium ionic liquids with anions of varying basicity: ion pair structure, hydrogen bonds and ion dynamics

Alexander E. Khudozhitkov, Daniel Rauber, Frederik Philippi, Bernd Morgenstern et autres

We present the first deuteron quadrupole coupling constants (DQCCs) for tributylphosphonium ionic liquids (ILs) with anions of varying interaction basicity. The Pake spectra from solid-state NMR spectroscopy provide DQCC values between 103 kHz and 116 kHz for all studied ILs. No directional …

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Computing Shear Viscosities from Molecular Dynamics Simulation: Comparing the OrthoBoXY Approach with the Green-Kubo Method

Marcel Brandt, Ralf Ludwig, Dietmar Paschek

We calculated shear viscosities of 15 neat molecular liquids from equilibrium molecular dynamics (MD) simulations using the OrthoBoXY approach and compare them to viscosities calculated via the Green-Kubo method. Data from both methods agree very well. Here, we show how to avoid …

Computing Shear Viscosities from Molecular Dynamics Simulations: Comparing the OrthoBoXY Approach with the Green-Kubo Method

Marcel Brandt, Ralf Ludwig, Dietmar Paschek

This repository is associated with the paper Computing Shear Viscosities from Molecular Dynamics Simulations: Comparing the OrthoBoXY Approach with the Green-Kubo Method and contains the input files for MD simulations with GROMACS. The repository can be downloaded as a zip file that …

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Computing Shear Viscosities from Molecular Dynamics Simulations: Comparing the OrthoBoXY Approach with the Green-Kubo Method

Marcel Brandt, Ralf Ludwig, Dietmar Paschek

This repository is associated with the paper Computing Shear Viscosities from Molecular Dynamics Simulations: Comparing the OrthoBoXY Approach with the Green-Kubo Method and contains the input files for MD simulations with GROMACS. The repository can be downloaded as a zip file that …

de (code pays fourni par la source)

Input files for molecular dynamics simulations of various ternary mixtures of lithium bis(trifluoromethylsulfonyl)imide, triglyme and water under varying temperature

Jule Kristin Philipp, Dietmar Paschek, Ralf Ludwig

This dataset contains molecular dynamics (MD) simulation data associated with the publication:“Tuning Structure and Transport Properties in Triglyme-Based Solvate Ionic Liquids via Controlled Water Addition”. This directory contains input files for MD simulations of an equimolar mixture of $\mathrm{[Li][NTf_2]}$ and triglyme (G3), …

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Input files for molecular dynamics simulations of various ternary mixtures of lithium bis(trifluoromethylsulfonyl)imide, triglyme and water under varying temperature

Jule Kristin Philipp, Dietmar Paschek, Ralf Ludwig

This dataset contains molecular dynamics (MD) simulation data associated with the publication:“Tuning Structure and Transport Properties in Triglyme-Based Solvate Ionic Liquids via Controlled Water Addition”. This directory contains input files for MD simulations of an equimolar mixture of $\mathrm{[Li][NTf_2]}$ and triglyme (G3), …

de (code pays fourni par la source)

Deciphering the anion dynamics in the fully deuterated pyridinium-based ionic liquid [C5Py][NTf2] via 19F fast field cycling NMR relaxometry and MD simulation

Angel Mary Chiramel Tony, Lennart Kruse, Johanna Busch, Anne Strate et autres

Fast Field Cycling (FFC) NMR relaxometry allows the investigation of molecular dynamics over a broad frequency range from 10 kHz up to 100 MHz. However, quantitative data interpretation is often limited by system-specific motional models and simplified assumptions for the analytical form …

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Evidences of Proton Transfer from Cation to Anion in Trialkylphosphonium Ionic Liquids

Alexander E. Khudozhitkov, Iana A. Denisova, Daniil I. Kolokolov, Daniel Rauber et autres

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