Results 111 to 120 of about 149,325 (337)

Molecular Dynamics of CH4/N2 Mixtures on a Flexible Graphene Layer: Adsorption and Selectivity Case Study

Frontiers in Chemistry, 2019
We theoretically investigate graphene layers, proposing them as membranes of subnanometer size suitable for CH4/N2 separation and gas uptake. The observed potential energy surfaces, representing the intermolecular interactions within the CH4/N2 gaseous ...
Jelle Vekeman, Jelle Vekeman, Noelia Faginas-Lago, Noelia Faginas-Lago, Andrea Lombardi, Andrea Lombardi, Alfredo Sánchez de Merás, Inmaculada García Cuesta, Marzio Rosi   +8 more
doaj   +1 more source

Simulation of quantum zero-point effects in water using a frequency-dependent thermostat

, 2013
Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point temperature ...
Fernández-Serra, M. V., Ganeshan, Sriram, Ramírez, Rafael   +2 more
core   +1 more source

Energy‐Efficient Bulk Photoalignment of Main‐Chain Liquid Crystalline Polymers Enabled by In Situ Monitoring

Advanced Functional Materials, EarlyView.
In situ monitoring of bulk photoalignment reveals how molecular weight, azobenzene content, cooling rate, and thickness govern ordering in main‐chain liquid crystalline polymers. Optimized copolymers exceed conventional thickness limits, maintaining stable alignment up to 130 µm with high energy efficiency and reversible optical patterning.
Jaechul Ju, Joy Zhou, Connor J. O'Dea, Zachariah A. Page   +3 more
wiley   +1 more source

Steric hindrance induced low exciton binding energy enables low‐driving‐force organic solar cells

Aggregate
Exciton binding energy (Eb) has been regarded as a critical parameter in charge separation during photovoltaic conversion. Minimizing the Eb of the photovoltaic materials can facilitate the exciton dissociation in low‐driving force organic solar cells ...
Tianyu Hu, Xufan Zheng, Ting Wang, Aziz Saparbaev, Bowen Gao, Jingnan Wu, Jingyi Xiong, Ming Wan, Tingting Cong, Yuda Li, Ergang Wang, Xunchang Wang, Renqiang Yang   +12 more
doaj   +1 more source

The Origin of Surface Tension

InterPore Journal
In passing from the molecular description of matter to the continuum scale, many material properties and physical quantities emerge that do not exist at the molecular scale. They account for the way we observe lumped effects of molecular properties. So,
S. Majid Hassanizadeh
doaj   +1 more source

Trap‐Modified Inverted Organic Photodetectors via Layer‐by‐Layer Processing with Poly(N‐vinylcarbazole) Additives

Advanced Functional Materials, EarlyView.
Trap state engineering in inverted organic photodetectors (OPDs) is achieved via combined layer‐by‐layer (LbL) processing and poly(N‐vinylcarbazole) (PVK) incorporation. LbL reduces the trap density while PVK additives gradually shift trap states from shallow band‐edge to deep mid‐gap levels, tailoring the energy distribution.
Jingwei Yi, Yi Yang, Yusen Pei, Apurva Gadikar, Vahid Mahdikhah, Myratgeldi Kotyrov, Seung Hyun Kim, Kenan Gundogdu, Wei You, Harald Ade, Franky So   +10 more
wiley   +1 more source

Elastic Origins of Molecular Crystals

Aggregate
The report combines experimental data and linear extrapolation structure calculation results to simulate the changes in intermolecular interactions energy in crystals using dimers, accurately locating the energy storage positions of bis(acetylacetonate ...
Chuanxin Wei, Jinyi Lin, Wei Huang
doaj   +1 more source

DNA‐Templated 2D Heterostructures as Phototriggered Dynamic Nanohybrids: From Releasing Molecular Loads to Controlling Enzyme Biocatalytic Function

Advanced Functional Materials, EarlyView.
DNA strands are employed both as dynamic linkers and nanoscale templates for the integration of Ag2S nanoparticles on MoS2, which in turn imparted photothermal responsiveness; this feature permits the selective cargo (fluorophore, quantum dots or an enzyme) release from the MoS2 surface in response to local heat induced by light irradiation.
Kai Chen, Haosen Miao, Weiying Hong, Matteo Palma   +3 more
wiley   +1 more source

Effective Sliding Motions of Vibration‐Induced Emission Stoppers in Mechanically Interlocked Molecules as Artificial Muscle Tougheners and In Situ Molecular Shuttling Sensors for Self‐Healable Mechano‐Fluorescent Polyurethane Organogels

Advanced Functional Materials, EarlyView.
The self‐healable ratiometric mechano‐fluorescent polyurethane (PU) organogel is constructed by incorporating a minor amount (ca. 1.5 wt.%) of the unconventional daisy chain rotaxane (as an artificial molecular muscle toughener) with specific sliding motions and ratiometric emission behaviors into the PU skeleton, which reveals the progressed intrinsic
Tu Thi Kim Cuc, Yu‐Chen Lai, Trang Manh Khang, Wei‐Tsung Chuang, Tung‐Kung Wu, Ricardas Rotomskis, Simona Steponkiene, Hong‐Cheu Lin   +7 more
wiley   +1 more source

Molecular biological research and molecular homologous modeling of Bw.03 subgroup

Zhongguo shuxue zazhi
[Objective] To study the molecular biological mechanism for a case of ABO blood group B subtype, and perform three-dimensional modeling of the mutant enzyme.
WANG Li, KONG Yongkui, JIN Huifang, LIU Xin, XIE Ying, LIU Xue, CHANG Yanli, WANG Yafang, YANG Shumiao, ZHU Di, YANG Qiankun   +10 more
doaj   +1 more source