Results 21 to 30 of about 2,403,428 (390)

Intermolecular Non-Bonded Interactions from Machine Learning Datasets

Molecules, 2023
Accurate determination of intermolecular non-covalent-bonded or non-bonded interactions is the key to potentially useful molecular dynamics simulations of polymer systems.
Jia-An Chen, Sheng D. Chao
doaj   +1 more source

Evidence for intermolecular forces involved in ladybird beetle tarsal setae adhesion

Scientific Reports, 2021
Why can beetles such as the ladybird beetle Coccinella septempunctata walk vertically or upside-down on a smooth glass plane? Intermolecular and/or capillary forces mediated by a secretion fluid on the hairy footpads have commonly been considered the ...
Naoe Hosoda, Mari Nakamoto, Tadatomo Suga, Stanislav N. Gorb   +3 more
doaj   +1 more source

Molecular dynamics simulation and experimental study into effect of temperature on hardness of ice abrasives

Frontiers in Earth Science, 2023
Ice abrasive jet technology is a green and environmentally friendly process with wide application prospects in the field of surface treatment. Ice abrasive jets constitute an essential technical parameter of the process, and temperature affects the ...
Zhiping Li, Zhiping Li, Yong Liu, Yong Liu, Jianping Wei, Jianping Wei, Jiaojiao Wu, Jiaojiao Wu   +7 more
doaj   +1 more source

Direct imaging of the induced‐fit effect in molecular self‐assembly [PDF]

, 2019
Molecular recognition is a crucial driving force for molecular self‐assembly. In many cases molecules arrange in the lowest energy configuration following a lock‐and‐key principle.
Baum, Sebastian, Corso, Martina, Franke, Katharina J., Lotze, Christian, Pascual, José I., Yang, Zechao   +5 more
core   +1 more source

Physical Mechanisms of Intermolecular Interactions and Cross-Space Charge Transfer in Two-Photon BDBT-TCNB Co-Crystals

Nanomaterials, 2022
Co-crystal materials formed by stacking different molecules with weak interactions are a hot research topic. In this work, we theoretically investigate the intermolecular interactions and charge transfer properties of the supramolecular BDBT-TCNB co ...
Chen Lu, Ning Li, Ying Jin, Ying Sun, Jingang Wang   +4 more
doaj   +1 more source

SAFT-γ Force Field for the Simulation of Molecular Fluids 6. Binary and ternary mixtures comprising water, carbon dioxide, and n-alkanes [PDF]

, 2015
The SAFT-γ coarse graining methodology (Avendaño et al., 2011) is used to develop force fields for the fluid-phase behaviour of binary and ternary mixtures comprising water, carbon dioxide, and n-alkanes. The effective intermolecular interactions between
Jackson, G, Lobanova, O, Mejia, A, Muller, EA   +3 more
core   +1 more source

Experimental evidence for long-distance electrodynamic intermolecular forces [PDF]

Science Advances 8 (7), eabl5855 (2022) 16 February 2022, 2022
Both classical and quantum electrodynamics predict the existence of dipole-dipole long-range electrodynamic intermolecular forces; however, these have never been hitherto experimentally observed. The discovery of completely new and unanticipated forces acting between biomolecules could have considerable impact on our understanding of the dynamics and ...
arxiv   +1 more source

Chirality transmission in macromolecular domains

Nature Communications, 2022
Chiral communication can propagate in secondary structures within the effective intermolecular force (IMF) range but it is not known whether long-range chiral communication exists between tertiary peptide structures. Here, the authors use single-molecule
Shankar Pandey, Shankar Mandal, Mathias Bogetoft Danielsen, Asha Brown, Changpeng Hu, Niels Johan Christensen, Alina Vitaliyivna Kulakova, Shixi Song, Tom Brown, Knud J. Jensen, Jesper Wengel, Chenguang Lou, Hanbin Mao   +12 more
doaj   +1 more source

Observation of aggregation triggered by Resonance Energy Transfer (RET) induced intermolecular pairing force

Scientific Reports, 2017
In this report, we showed the existence of RET induced intermolecular pairing force by comparing their fluorescence behaviors under room illumination vs standing in dark area for either PFluAnt solution or PFluAnt&PFOBT mixture.
Xiaoyong Pan, Weizhi Wang, Lin Ke, Nan Zhang   +3 more
doaj   +1 more source

Elucidation of high permeability water among VACNFs using molecular dynamics

Scientific Reports, 2021
The cause of the high permeability in the flow of water in CNT (carbon nanotube)-based nanoscale materials remains to be elucidated. In this study, water impregnation simulations outside the VACNFs were performed using the molecular dynamics method to ...
Ryosuke Matsuzaki, Yusuke Chisaka, Tomohiro Tajiri   +2 more
doaj   +1 more source