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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Croy, Alexander
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (15/15 displayed)
- 2025MORE-Q, a dataset for molecular olfactorial receptor engineering by quantum mechanics
- 2023Surface-Functionalized Multichannel Nanosensors and Machine Learning Analysis for Improved Sensitivity and Selectivity in Gas Sensing Applicationscitations
- 2023Machine learning-enabled graphene-based electronic olfaction sensors and their olfactory performance assessmentcitations
- 2023Workflow for computational characterization of PDMS cross-linked systems
- 2022Toward Coarse-Grained Elasticity of Single-Layer Covalent Organic Frameworkscitations
- 2021Supramolecular Functionalized Pristine Graphene Utilizing a Bio-Compatible Stabilizer towards Ultra-Sensitive Ammonia Detection
- 2021Olfactory Perception in Relation to the Physicochemical Odor Spacecitations
- 2021Predicting the bulk modulus of single-layer covalent organic frameworks with square-lattice topology from molecular building-block propertiescitations
- 2021Multiscale Modeling Strategy of 2D Covalent Organic Frameworks Confined at an Air–Water Interfacecitations
- 2019Combined molecular dynamics and phase-field modelling of crack propagation in defective graphenecitations
- 2019Quantum Phonon Transport in Nanomaterials: Combining Atomistic with Non-Equilibrium Green’s Function Techniquescitations
- 2019Influence of Mesityl and Thiophene Peripheral Substituents on Surface Attachment, Redox Chemistry, and ORR Activity of Molecular Iron Porphyrin Catalysts on Electrodescitations
- 2019Stabilization of aqueous graphene dispersions utilizing a biocompatible dispersant: a molecular dynamics studycitations
- 2018Time-dependent framework for energy and charge currents in nanoscale systemscitations
- 2018Atomistic Framework for Time-Dependent Thermal Transportcitations
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article
Workflow for computational characterization of PDMS cross-linked systems
Abstract
The aim of this work is to demonstrate a computational workflow for the generation of cross-linkable viscoelastic polymers and the determination of elastic and hyperelastic properties by means of all-atoms classical molecular dynamics simulations, using polydimethylsiloxane (PDMS) as an example. To improve the computational efficiency of the workflow, a phenomenological description of the cross-linking process is chosen instead of a quantum mechanical description of the cross-linking mechanism. The structures produced differ in their conversion degree of cross-linking (cdc) of 60, 70, and 80 percent and their quantity ratio between polymer chains and cross-linking units of 2 to 1 and 5 to 1. In order to exclude finite size effects of the molecular systems as much as possible, large systems of about 40,000 atoms are considered. Furthermore, for each possible configuration from the combination of cdc and the ratio of polymer chains to cross-linking units, six structures different from each other are used. Tensile and compression tests are performed to determine mechanical properties. A dependence of stresses in the deformation direction on strain rate is found for strain rates 10 7 , 10 8 , and 10 9 1/s. As the cdc increases, an increase in the stress values is observed in the tensile tests. To determine the viscoelastic material properties, relaxation tests are performed following the tensile tests. Thereby, the determined relaxed stresses after the tensile test rise with the increase of the cdc. Furthermore, no large stress deviations, .34 MPa maximum, between structures differing by chain to linker ratio are observed with the Ogden model. The computational workflow shows that classical all-atom molecular dynamics simulations can be a suitable method for structure generation and subsequent characterization of elastic and hyperelastic properties of cross-linked polymers.