Results 201 to 210 of about 7,568,994 (301)

Accelerating molecular dynamics simulations using fast Ewald summation with prolates. [PDF]

Nat Commun
Liang J, Lu L, Barnett A, Greengard L, Jiang S.   +4 more
europepmc   +1 more source

Reconstructing Residual‐Solvent‐Involved Li+ Coordination in PVDF‐HFP Polymer Electrolytes for Stable Lithium Metal Batteries

Advanced Functional Materials, EarlyView.
2,2,2‐trifluoroethanamide‐mediated coordination regulation reconstructs the local Li+ environment in PVDF‐HFP polymer electrolytes by weakening residual DMF‐dominated coordination and promoting TFSI−‐involved anion‐rich solvation. This strategy facilitates Li+ migration and interfacial desolvation, promotes the formation of a thin inorganic‐rich SEI ...
Xiangsong Jiang, Qi Liu, Haohan Chen, Jianwei Lu, Yupeng Feng, Youwei Wang, Tianhao Zhao, Na Jiang, Wei Yang, Fei Li, Chunwei Dong, Shubiao Xia, Zhenzhen Shen, Weiwei Lei, Dan Liu, Jianping Long, Shimou Chen, Anjun Hu   +17 more
wiley   +1 more source

United-Atom Molecular Dynamics Simulations of Strain-Induced Crystallization in Polyisoprene Melts. [PDF]

ACS Macro Lett
Hagita K, Murashima T, Ohkuma T.
europepmc   +1 more source

Preferential Interfacial Engineering of Hydrogels via Interdigitated Nanoparticle Assembly

Advanced Functional Materials, EarlyView.
Robust surface functionalization of hydrogel surfaces is performed via interdigitated metal nanoparticle assembly, inducing strong affinity with the hydrogel matrix. The partially exposed nanoparticle domains act as interfacial nanobridges that mediate both chemical and physical bonding with diverse materials, including small molecules, fluorous ...
Hyeonjin Kim, Hyeseoung Lim, Ji Min Lee, Heeyeon Kang, Yongkwon Song, Woojae Chang, So‐Jin Park, Jin Yoo, Atsushi Hozumi, Jinhan Cho, Jongkuk Ko, Sanghyuk Wooh   +11 more
wiley   +1 more source

The Effects of Sequence Structure on the Mechanical Properties of Siloxane-Containing Polyimides: Insights from Molecular Dynamics Simulations. [PDF]

Int J Mol Sci
Liu L, Mo S, Jia F, Liu Y, Zhai L, Fan L.   +5 more
europepmc   +1 more source

Modal Analysis of Light Propagation, Polarization and Diffraction by Cholesteric Liquid Crystal Layers

Advanced Functional Materials, EarlyView.
The analysis of optical eigenmodes in chiral liquid crystal with perpendicular or tilted helical axis, and their correspondence with the external medium, leads to an intuitive understanding of the angle and wavelength dependency of transmissive and reflective diffraction.
Ke Xu, Pouya Nosratkhah, Le Zhou, Shengzhu Yi, Giorgio Manzoni, Kristiaan Neyts   +5 more
wiley   +1 more source

Expanding the paradigm of glycopeptide antibiotic recognition through molecular dynamics simulations. [PDF]

Commun Chem
McWhorter KL, Dratch BD, Colella BM, Davis KM.   +3 more
europepmc   +1 more source

Thermoresponsive Liquid Crystalline Polymer Coatings Programmed by Field‐Induced Topological Defects for Tunable Optical and Topographical Responses

Advanced Functional Materials, EarlyView.
Resonant standing waves generate large‐area lattices of liquid‐crystal topological defects that are permanently encoded into polymer coatings by photopolymerization. The preserved director architecture produces thermally reconfigurable surface topographies while maintaining programmable optical functionality, demonstrating a scalable strategy for ...
Jacques A. Peixoto, Mufeeduzaman Chavilkkadan, Alexander Fusi, Marko Beslać, Dirk J. Broer, Etienne Brasselet, Danqing Liu   +6 more
wiley   +1 more source

Effects of Imidazolium-Based Ionic Liquids on Molecular Structural Transitions of Polysulfone Using Molecular Dynamics Simulations. [PDF]

Chemphyschem
Gandhi CD, Sappidi P.
europepmc   +1 more source

Anisotropic Phonon Dynamics and Directional Transport in Actinide Van der Waals Semiconductor Uranium Triselenide

Advanced Functional Materials, EarlyView.
USe3 is introduced as an actinide van der Waals semiconductor that mirrors the quasi‐one‐dimensional physics of transition‐metal trichalcogenides. Polarization‐resolved Raman spectroscopy on exfoliated flakes maps strong in‐plane phonon anisotropy and strain‐tunable mode shifts.
Aljoscha Söll, Valentino Jadriško, Sourav Dey, Nassima Benchtaber, Kalyan Sarkar, Borna Radatović, Jan Luxa, Fedor Lipilin, Kseniia Mosina, Vojtěch Kundrát, Jakub Zalesak, Jana Vejpravová, Martin Žáček, Szymon J. Zelewski, Nikolas Antonatos, Christoph Gadermaier, José J. Baldoví, Zdeněk Sofer   +17 more
wiley   +1 more source