Results 91 to 100 of about 979,411 (289)

Unraveling metal effects on CO2 uptake in pyrene-based metal-organic frameworks

Nature Communications
Pyrene-based metal-organic frameworks (MOFs) have tremendous potential for various applications. With infinite structural possibilities, the MOF community often relies on simulations to identify the most promising candidates for given applications. Among
Nency P. Domingues, Miriam J. Pougin, Yutao Li, Elias Moubarak, Xin Jin, F. Pelin Uran, Andres Ortega-Guerrero, Christopher P. Ireland, Pascal Schouwink, Christian Schürmann, Jordi Espín, Emad Oveisi, Fatmah Mish Ebrahim, Wendy Lee Queen, Berend Smit   +14 more
doaj   +1 more source

Additive Gaussian Process Regression for Predictive Design of High‐Performance, Printable Silicones

Advanced Engineering Materials, EarlyView.
A chemistry‐aware design framework for tuning printable polydimethylsiloxane (PDMS) for vat photopolymerization (VPP) is developed using additive Gaussian process (GP) modeling. Polymer network mechanics informs variable groupings, feasible formulation constraints, and interaction variables.
Roxana Carbonell, Martha Leach, Hongtao Song, Carolyn Seepersad   +3 more
wiley   +1 more source

RETRACTED ARTICLE: Comparing ANI-2x, ANI-1ccx neural networks, force field, and DFT methods for predicting conformational potential energy of organic molecules

Scientific Reports
In this study, the conformational potential energy surfaces of Amylmetacresol, Benzocaine, Dopamine, Betazole, and Betahistine molecules were scanned and analyzed using the neural network architecture ANI-2 × and ANI-1ccx, the force field method OPLS ...
Mozafar Rezaee, Saeid Ekrami, Seyed Majid Hashemianzadeh   +2 more
doaj   +1 more source

Molecular insights into drug–deep eutectic solvent systems for flavone extraction using MD and COSMO-RS

Results in Engineering
The pharmaceutical industry's growing interest in antioxidant compounds leads to a growing demand for innovative and efficient separation techniques. Recently, deep eutectic solvents have been at the forefront of developing novel extraction methods.
Samaneh Barani Pour, Mitra Dabbagh Hosseini pour, Jaber Jahanbin Sardroodi, Mohammad Sadegh Avestan   +3 more
doaj   +1 more source

Investigation of Oxygen‐Free Wetting Behavior of Aluminum on Copper via Molecular Dynamics Simulations and Experiments

Advanced Engineering Materials, EarlyView.
The wettability of aluminum droplets (Al) on different copper substrates (Cu), where liquid Al spreads on solid Cu surfaces to form a liquid–solid interface, is studied numerically and experimentally. The experimental and numerical results show good agreement in the fast‐spreading regime.
Shan Lyu, Timon Steinhoff, Finn‐Lennard Janthur, Sarah Seffer, Jörg Hermsdorf, Christian Klose, Ludger Overmeyer, Hans‐Jürgen Maier, Nina Merkert   +8 more
wiley   +1 more source

Free energy profile for unwrapping outer superhelical turn of CENP-A nucleosome

Biophysics and Physicobiology, 2019
Eukaryotic genome is packaged in a nucleus in the form of chromatin. The fundamental structural unit of the chromatin is the protein-DNA complex, nucleosome, where DNA of about 150 bp is wrapped around a histone core almost twice.
Hidetoshi Kono, Shun Sakuraba, Hisashi Ishida   +2 more
doaj   +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

Membrane Fusion Involved in Neurotransmission: Glimpse from Electron Microscope and Molecular Simulation

Frontiers in Molecular Neuroscience, 2017
Membrane fusion is one of the most fundamental physiological processes in eukaryotes for triggering the fusion of lipid and content, as well as the neurotransmission.
Zhiwei Yang, Zhiwei Yang, Zhiwei Yang, Lu Gou, Shuyu Chen, Na Li, Shengli Zhang, Lei Zhang   +7 more
doaj   +1 more source

Impact of Sustainable Binders Based on Lignin and Collagen on the Volume Stability and Mechanical Properties of MgO‐C Refractories with MgO‐C Recyclates

Advanced Engineering Materials, EarlyView.
Collagen hydrolysate is evaluated as a sustainable binder for MgO‐C refractories. Its thermally induced cross‐linking and gas release lead to expansion and cracking in large bricks, but tailored batches with lignin, recyclates, or fine graphite improve the gas release while thermal treatment and stability.
Till M. J. Stadtmüller, Florian Kerber, Kirsten Moritz, Steffen Dudczig, Konstantin Kraushaar, Thomas Schemmel, Jana Hubálková, Patrick Gehre, Christos G. Aneziris   +8 more
wiley   +1 more source

Development of Sustainable MgO–C Refractories Using MgO–C Recyclates and a Novel Eco‐Friendly Fructose–Tannin Binder Crosslinked With Citric Acid

Advanced Engineering Materials, EarlyView.
This study develops sustainable MgO–C refractories using recycled materials and eco‐friendly fructose–tannin binders. The enhanced performance of citric acid as a cross‐linker and functional additives on mechanical and thermomechanical properties was examined. Characterization included strength tests, immersion trials, and microstructural and inclusion
Dinesh K. Gunasekar, Jana Hubálková, Steffen Dudczig, Gert Schmidt, Florian Kerber, Thomas Schemmel, Patrick Gehre, Christos G. Aneziris   +7 more
wiley   +1 more source