Results 171 to 180 of about 336,307 (265)

Mechanistic insights into water vapor adsorption behavior and its impact on dynamic adsorption of acetone: experimental and molecular simulation study. [PDF]

RSC Adv
Jia L, Guan Y, Tong Y, Cui Y, Zhang T, Shen K, Zhang J, Wu D, Guo Y.   +8 more
europepmc   +1 more source

Confinement in Metal‐Organic Frameworks as a Route to Harnessing Liquid Barocalorics in the Solid‐State

Advanced Functional Materials, EarlyView.
Encapsulation of solid–liquid barocalorics (BC) within MOFs harnesses their colossal BC performance whilst allowing active control of BC properties through BC‐MOF interactions. ABSTRACT Barocaloric (BC) effects at liquid–vapor transitions in hydrofluorocarbons drive most commercial technologies used for heating and cooling in the heating, ventilation ...
Ming Zeng, Frederic Rendell‐Bhatti, Eamonn T. Connolly, Yang Wang, Clàudia Pérez‐Junyent, Josep‐Lluís Tamarit, Ross S. Forgan, Pol Lloveras, David Boldrin   +8 more
wiley   +1 more source

Molecular simulation study on CO₂ sequestration and shale gas displacement in the quartz-calcite composite system. [PDF]

RSC Adv
Ma Y, Dai C, Gu J.
europepmc   +1 more source

Designing Vanadium‐Based Oxide Electrocatalysts for Water Splitting: Experimental and Mechanistic Insights with Machine Learning

Advanced Functional Materials, EarlyView.
This review establishes structure‐property‐mechanism relationships across six modification strategies for V‐based oxide water‐splitting electrocatalysts: lattice engineering, heteroatom doping, interface engineering, carbon‐based hybridization, morphology engineering, and surface reconstruction and pre‐catalyst design, where dissolution is reframed as ...
Youness El Issmaeli, Amina Lahrichi, Hoje Chun, Rafael Gómez‐Bombarelli, Bruno G. Pollet   +4 more
wiley   +1 more source

Study on the Process of Intermolecular Forces and Electrostatic Force Between Cations and Nano-SiO₂ Based on Molecular Simulation. [PDF]

Molecules
Tang H, Wang Q, Zhu Z, Zhao J, Sun Y, Che F, Yuan M, Bao M, Liu G, Li W, Zhang L.   +10 more
europepmc   +1 more source

Ultrathin Amphipathic Dual‐Polymer Networks: Unlocking Hyper‐Permeable CO2 Capture via Solvent‐Mediated Poly(Ethylene Oxide) Amorphization

Advanced Functional Materials, EarlyView.
Hydrophilic PEO‐copolymers and hydrophobic PDMS are physically integrated via a compatibilizing solvent into an amphipathic dual‐polymer network with versatile interfacial affinity and completely amorphized PEO segments for hyper‐permeable CO2 transport.
Ji Wu, Fan Feng, Baiwang Zhao, Jordan Yuan Zhe Ng, Kaiyu Wang, Can Zeng Liang, Guangtai Zheng, Boxuan Zhao, Tai‐Shung Chung, Sui Zhang   +9 more
wiley   +1 more source

Aggregation of Graphene Flakes Under Electric Field: A Molecular Simulation Study. [PDF]

ACS Omega
Wang J, Yang Z, Shi Y, Wei G, Li Z.
europepmc   +1 more source

Photo‐Switchable Molecular Module Programming PET Biodegradation in Aquatic Environments

Advanced Functional Materials, EarlyView.
We address the plastic durability paradox by integrating an itaconic acid–derived pyrrolidone module into polymer backbones. Sunlight in water triggers Norrish Type I ring‐opening and hydrophilization, enabling rapid biodegradation into nontoxic minerals.
Mohammad Asif Ali, Jixin Zheng, Satoshi Wakai, Jie Liu, Hidetaka Nomaki, Misato Tsukatani, Noriyuki Isobe, Jingcheng Sang, Yuriko Aoki, Hideo Okamura, Daisuke Sasaki, Chiaki Ogino, Yuzo Yamazaki, Takashi Nishikaze, Kenji Takada, Maiko K. Okajima, Tatsuo Kaneko   +16 more
wiley   +1 more source

Molecular simulation of pore size effect on CH₄ adsorption characteristics in anthracite. [PDF]

Sci Rep
Bai Y, Yang L, Hu B, Long H, Zhang Y, Li A, Geng B.   +6 more
europepmc   +1 more source

Electron‐Deficient Linkers Enhance H2O2 Electrosynthesis in Covalent Organic Frameworks

Advanced Functional Materials, EarlyView.
Linker π‐conjugation modulates the electronic state of the Ni–N4 centers and their interaction with the key *OOH intermediate while preserving the primary coordination motif. NiPc‐PTDA delivers an H2O2 selectivity of 92% and a production rate of 34.8 mol gcat−1 h−1, highlighting linker electronic properties as a molecular design parameter for NiPc ...
Houting Xie, Rui Guo, Zhen Liu, Yang Hu, Laichun Zhao, Omid Mazaheri, Bufeng Zhang, Shuaijun Pan   +7 more
wiley   +1 more source