Water-evaporation-induced intermolecular force for nano-wrinkled polymeric membrane
Cell Reports Physical Science, 2021 Summary: Nano-wrinkled polymeric membranes have received tremendous attention for their broad applications in tunable optics, biomedicine, surface wettability, and flexible electronics.
Binbin Zhang +10 more
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Nature Communications, 2023 Conjugated polymers are generally featured with low structural order due to their aromatic and irregular structural units, which limits their light absorption and charge mobility in organic solar cells.
Zirui Gan +13 more
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A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction [PDF]
Journal of Chemical Physics, 2021 An anisotropic atom-atom distributed intermolecular force-field (DIFF) for rigid trinitrobenzene (TNB) is developed using distributed multipole moments, dipolar polarizabilities, and dispersion coefficients derived from the charge density of the isolated
Alex A. Aina +2 more
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Entropy, 2013 Molecular modeling is an important subdomain in the field of computational modeling, regarding both scientific and industrial applications. This is because computer simulations on a molecular level are a virtuous instrument to study the impact of ...
Dirk Reith, Marco Hülsmann
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An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics. [PDF]
Acta Crystallogr B Struct Sci Cryst Eng Mater, 2016 An empirically parameterized intermolecular force field is developed for crystal structure modelling and prediction. The model is optimized for use with an atomic multipole description of electrostatic interactions.
Pyzer-Knapp EO, Thompson HP, Day GM.
europepmc +2 more sources
Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations [PDF]
Journal of Chemical Physics, 2017 In this work, we evaluate the accuracy of the classical AMOEBA model for representing many-body interactions, such as polarization, charge transfer, and Pauli repulsion and dispersion, through comparison against an energy decomposition method based on ...
Omar Demerdash +4 more
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Second Virial Coefficients and Intermolecular Force Constants of the Ethane–Hydrogen Sulfide System [PDF]
, 1971 Second virial coefficient data of ethane, hydrogen sulfide, and four mixtures of the two components at approximately equally spaced concentrations and at temperatures between 50 and 125°C were used for determining interaction second virial coefficients ...
Fouad Khoury, Donald B. Robinson
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From dimers to the solid-state: Distributed intermolecular force-fields for pyridine [PDF]
Journal of Chemical Physics, 2017 An anisotropic atom-atom force-field for pyridine, using distributed atomic multipoles, polarizabilities, and dispersion coefficients and an anisotropic atom-atom repulsion model derived from symmetry-adapted perturbation theory (density functional ...
Alexander A. Aina +2 more
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Modification of the fluctuation dynamics of ultra-thin wetting films [PDF]
Phys. Rev. Lett. 126, 228004 (2021), 2021 We report on the effect of intermolecular forces on the fluctuations of supported liquid films. Using an optically-induced thermal gradient, we form nanometer-thin films of wetting liquids on glass substrates, where van der Waals forces are balanced by thermocapillary forces.
arxiv +1 more source
Intermolecular Forces and the Glass Transition [PDF]
The Journal of Physical Chemistry B, 2007 Submitted to J. Phys. Chem.
Hall, Randall W., Wolynes, Peter
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