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- Molecular dynamics (4)
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- polyethylene (3)
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This study investigates the initial stage of the thermo-mechanical crystallization behavior for uni- and biaxially stretched polyethylene. The models are based on a mesoscale molecular dynamics approach. We take constraints that occur in real-life polymer processing into account, especially with respect to the blowing stage of the extrusion blow-molding process. For this purpose, we deform our systems using a wide range of stretching levels before they are quenched. We discuss the effects of the stretching procedures on the micro-mechanical state of the systems, characterized by entanglement behavior and nematic ordering of chain segments. For the cooling stage, we use two different approaches which allow for free or hindered shrinkage, respectively. During cooling, crystallization kinetics are monitored: We precisely evaluate how the interplay of chain length, temperature, local entanglements and orientation of chain segments influence crystallization behavior. Our models reveal that the main stretching direction dominates microscopic states of the different systems. We are able to show that crystallization mainly depends on the (dis-)entanglement behavior. Nematic ordering plays a secondary role.
In this study, we investigate the thermo-mechanical relaxation and crystallization behavior of polyethylene using mesoscale molecular dynamics simulations. Our models specifically mimic constraints that occur in real-life polymer processing: After strong uniaxial stretching of the melt, we quench and release the polymer chains at different loading conditions. These conditions allow for free or hindered shrinkage, respectively. We present the shrinkage and swelling behavior as well as the crystallization kinetics over up to 600 ns simulation time. We are able to precisely evaluate how the interplay of chain length, temperature, local entanglements and orientation of chain segments influences crystallization and relaxation behavior. From our models, we determine the temperature dependent crystallization rate of polyethylene, including crystallization onset temperature.
Herein we report an update to ACPYPE, a Python3 tool that now properly converts AMBER to GROMACS topologies for force fields that utilize nondefault and nonuniform 1–4 electrostatic and nonbonded scaling factors or negative dihedral force constants. Prior to this work, ACPYPE only converted AMBER topologies that used uniform, default 1–4 scaling factors and positive dihedral force constants. We demonstrate that the updated ACPYPE accurately transfers the GLYCAM06 force field from AMBER to GROMACS topology files, which employs non-uniform 1–4 scaling factors as well as negative dihedral force constants. Validation was performed using β-d-GlcNAc through gas-phase analysis of dihedral energy curves and probability density functions. The updated ACPYPE retains all of its original functionality, but now allows the simulation of complex glycomolecular systems in GROMACS using AMBER-originated force fields. ACPYPE is available for download at https://github.com/alanwilter/acpype.
Integrating physical simulation data into data ecosystems challenges the compatibility and interoperability of data management tools. Semantic web technologies and relational databases mostly use other data types, such as measurement or manufacturing design data. Standardizing simulation data storage and harmonizing the data structures with other domains is still a challenge, as current standards such as the ISO standard STEP (ISO 10303 ”Standard for the Exchange of Product model data”) fail to bridge the gap between design and simulation data. This challenge requires new methods, such as ontologies, to rethink simulation results integration. This research describes a new software architecture and application methodology based on the industrial standard ”Virtual Material Modelling in Manufacturing” (VMAP). The architecture integrates large quantities of structured simulation data and their analyses into a semantic data structure. It is capable of providing data permeability from the global digital twin level to the detailed numerical values of data entries and even new key indicators in a three-step approach: It represents a file as an instance in a knowledge graph, queries the file’s metadata, and finds a semantically represented process that enables new metadata to be created and instantiated.