Results 111 to 120 of about 7,568,994 (301)

Field Report from Collaborative Research Center 1625: Heterogeneous Research Data Management Using Ontology Representations

Advanced Engineering Materials, EarlyView.
A unified research data management framework for heterogeneous materials data is presented. The system integrates multimodal datasets using ontologies and knowledge graphs, enabling interoperability and FAIR (findable, accessible, interoperable, reusable) data principles. By linking data across scales and workflows, it supports reproducible, Artifitial
Doaa Mohamed, Samuel García Vázquez, Behnam Mardani, Victor Dudarev, Alfred Ludwig, Maribel Acosta, Markus Stricker   +6 more
wiley   +1 more source

Towards Defect Phase Diagrams: From Research Data Management to Automated Workflows

Advanced Engineering Materials, EarlyView.
A research data management infrastructure is presented for the systematic integration of heterogeneous experimental and simulation data required for defect phase diagrams. The approach combines openBIS with a companion application for large‐object storage, automated metadata extraction, provenance tracking and federated data access, thereby supporting ...
Khalil Rejiba, Sang‐Hyeok Lee, Christina Gasper, Martina Freund, Sandra Korte‐Kerzel, Ulrich Kerzel   +5 more
wiley   +1 more source

The effect of environment on the stability of an integral membrane helix: molecular dynamics simulations of surfactant protein C in chloroform, methanol and water

, 1995
A series of three molecular dynamics simulations at 300 K in explicit solvent environments of chloroform, methanol and water has been performed on the pulmonary surfactant lipoprotein, SP-C, comprising several consecutive valine residues in order to ...
JOHANSSON, J, Johansson, Jan, Mark, Alan E., KOVACS, H, MARK, AE, Vangunsteren, Wilfred F. van, Kovacs, H., VANGUNSTEREN, WF, Mark, A.E., Gunsteren, W.F.van, Johansson, J., Kovacs, Helena   +11 more
core   +1 more source

Fostering Innovation: Streamlining Magnetocaloric Materials Research by Digitalization

Advanced Engineering Materials, EarlyView.
Magnetocaloric cooling (MCE) is an environmentally friendly refrigeration method with great potential. Optimizing MCE materials involves the preparation and screening of large quantities of samples, which in turn generates a large amount of data. A digitalization approach is presented that uses ontologies, knowledge graphs, and digital workflows to ...
Simon Bekemeier, Moritz Blum, Luana Caron, Alisa Chirkova, Philipp Cimiano, Basil Ell, Inga Ennen, Michael Feige, Maik Gaerner, Thomas Hilbig, Andreas Hütten, Günter Reiss, Tapas Samanta, Sonja Schöning, Christian Schröder, Lennart Schwan, Chris Taake, Martin Wortmann   +17 more
wiley   +1 more source

Representation of hydrogen atoms in molecular dynamics simulations : the influence on the computed properties of thin polystyrene films

, 2011
The united atoms (UA) and dummy hydrogen atom (DHA) approaches for molecular dynamics simulations of the interface between oxidized atactic polystyrene (aPS) thin films and water are compared.
Lyulin, A.V.; id_orcid, Gerasimov, RA, Muntean, S.A., Lyulin, A.V., Wedershoven, M.J.M., Stela Andrea Muntean, Gerasimov, R.A., Alexey V. Lyulin, Muntean, SA Andrea, Roman A. Gerasimov, Lyulin, Alexey V.,, Wedershoven, MJM, Lyulin, A Alexey, Muntean, Stela Andrea,, Hubertus M. J. M. Wedershoven, Gerasimov, Roman A.,, Wedershoven, Hubertus M. J. M.,   +16 more
core   +1 more source

Modular Critical Element Recycling Platform Using a Nanoporous Additively Manufactured Gyroid

Advanced Engineering Materials, EarlyView.
A modular recycling platform integrates 3D‐printed nanoporous gyroid structures to enable efficient critical element recovery. This system utilizes a hierarchical architecture, combining macroscopic channels with polymerization‐induced nanoscale porosity. By systematically tuning structural wall thickness and resin formulation, the platform achieves an
Xiangyu Gao, Keldy Mason, Mert Gülçür, Rachel Paddock‐Lamb, Prince Alvin Fofanah, Zachariah A. Page, Michael Cullinan   +6 more
wiley   +1 more source

Molecular dynamics simulations reveal structural coordination of Ffh-FtsY heterodimer

, 2011
Molecular dynamics simulations reveal structural coordination of Ffh-FtsY ...
杨明俊, 张鑫
core  

Adaptive multiscale molecular dynamics of macromolecular fluids [PDF]

, 2010
Until now, adaptive atomistic-coarse-grain (A/CG) molecular dynamics simulations have had very limited applicability because the on-the-fly CG→A transformation is problematic for all but those molecules whose CG representation consists of a single ...
Bernd Ensing, Ensing, B., Nielsen, S.O., Moore, P.B., Steven O. Nielsen, Preston B. Moore   +5 more
core   +2 more sources

Multiscale Molecular Dynamics Simulations with the MiMiC Framework

CHIMIA
Multiscale simulations are essential techniques in computational chemistry, providing insights into complex phenomena across extended temporal and spatial scales.
Andrea Levy, Andrej Antalík, Jógvan Magnus Haugaard Olsen, Ursula Rothlisberger   +3 more
doaj   +1 more source

Workflow for Design of Experiments‐Based Modeling of Species Transport and Growth Kinetics in GaN Hydride Vapor Phase Epitaxy

Advanced Engineering Materials, EarlyView.
A novel workflow for investigating hydride vapor phase epitaxy for GaN bulk crystal growth is proposed. It combines Design of experiments (DoE) with physical simulations of mass transport and crystal growth kinetics, serving as an intermediate step between DoE and experiments.
J. Tomkovič, G. Lukin, H. Torkashvand, A. Kerschbaum, M. Müller, S. Besendörfer, J. Heitmann, J. Friedrich   +7 more
wiley   +1 more source