Results 91 to 100 of about 2,313,045 (347)

Enhancing Mechanical Deformability of Rigid Conjugated Polymers through Functional Additive‐Induced Persistence Length Modulation

Advanced Functional Materials, EarlyView.
This study demonstrates a molecular strategy to enhance the stretchability of conjugated polymers by incorporating plasticizing molecular additives (PMAs). PMAs reduce the persistence length and promote chain entanglement, enabling deformable thin films with preserved electrical performance. A systematic analysis combining rheology, neutron scattering,
Sein Chung, Seung Hyun Kim, Sanghyo Kim, Eunsol Ok, Byeong Jin Kim, Jimin Kim, Jiyeong Shin, Taehun Chung, Jong Dae Jang, Siyoung Lee, Boseok Kang, Kilwon Cho   +11 more
wiley   +1 more source

Molecular Dynamics Study of the Green Solvent Polyethylene Glycol with Water Impurities

Molecules
Polyethylene glycol (PEG) is one of the environmentally benign solvent options for green chemistry. It readily absorbs water when exposed to the atmosphere.
Markus M. Hoffmann, Matthew D. Too, Nathaniel A. Paddock, Robin Horstmann, Sebastian Kloth, Michael Vogel, Gerd Buntkowsky   +6 more
doaj   +1 more source

Effect of Homogenization Modified Xanthan Gum on Gel Ink Dispersion System

Taiyuan Ligong Daxue xuebao, 2023
Purposes The excellent thickening and suspension properties of Xanthan Gum meet the R&D needs of high-end gel ink, but its rigid structure will lead to the flocculation of carbon black particles in the gel ink, which is not conducive to dispersion ...
Tongrui GUO, Shoujun LIU, Song YANG, Zhenjiang WU, Wei ZHAO, Xiaokun LI, Gan LUO   +6 more
doaj   +1 more source

Origin of the Contrast Interpreted as Intermolecular and Intramolecular Bonds in Atomic Force Microscopy Images

, 2015
The origin of the contrast in noncontact atomic force microscopy (NC-AFM) images, which is interpreted as intramolecular and intermolecular bonds, is still under debate.
Chunsheng Guo, Xiaojun Xin, M. Hove, X. Ren, Yong Zhao   +4 more
semanticscholar   +1 more source

Ab initio Molecular Dynamics Study of Glycine Intramolecular Proton Transfer in Water

, 2005
We use ab initio molecular dynamics simulations to quantify structural and thermodynamic properties of a model proton transfer reaction that converts a neutral glycine molecule, stable in the gas phase, to the zwitterion that predominates in aqueous ...
Leung, Kevin, Rempe, Susan B.
core   +1 more source

Formation and destruction of polycyclic aromatic hydrocarbon clusters in the interstellar medium [PDF]

, 2006
The competition between the formation and destruction of coronene clusters under interstellar conditions is investigated theoretically. The unimolecular nucleation of neutral clusters is simulated with an atomic model combining an explicit classical ...
Allamandola, Allamandola, Barker, Bauschlicher, Benharash, Bernard, Beyer, Boulanger, Bouvier, Bréchignac, C. Joblin, Calvo, Cesarsky, Chesnavich, D. Toublanc, F. Calvo, F. Spiegelman, Fuente, Fuente, Gillespie, Gonzales, Grimme, Herbst, Hudgins, Joblin, Joblin, Klots, Kurucz, Le Bourlot, Lemaire, Li, Léger, M. Rapacioli, Martin, Marzec, Miller, Neirotti, P. Parneix, Piuzzi, Rapacioli, Rapacioli, Schmidt, Sofia, Song, Valenti, van de Waal, van den Ancker, Van Oanh, Weerasinghe, Witt   +49 more
core   +2 more sources

Advancing from MOFs and COFs to Functional Macroscopic Porous Constructs

Advanced Materials, EarlyView.
This review study investigates the recent progress and methodologies for manufacturing metal–organic framework (MOF) or covalent–organic framework (COF)‐based 3D structured macroscopic porous constructs with high structural integrity, providing the possibility to control their porosity across dimensions.
Seyyed Alireza Hashemi, Ahmadreza Ghaffarkhah, Ali Akbar Isari, Mahyar Panahi‐Sarmad, Feng Jiang, Orlando J. Rojas, Stefan Wuttke, Mircea Dincă, Mohammad Arjmand   +8 more
wiley   +1 more source

Molecular dynamics simulation of the fragile glass former ortho-terphenyl: a flexible molecule model

, 2000
We present a realistic model of the fragile glass former orthoterphenyl and the results of extensive molecular dynamics simulations in which we investigated its basic static and dynamic properties.
A. Criado, A. Tölle, A. Tölle, C. A. Angell, C. M. Roland, C. M. Roland, D. H. Wertz, D. W. McCall, E. Bartsch, E. Bartsch, F. Fujara, F. Mezei, F. Sciortino, F. Sciortino, F. Sciortino, G. E. Forsythe, G. M. Brown, G. Monaco, G. Ruocco, G. Ruocco, G. Wahnström, H. Goldstein, J. Gapinski, J. J. Ou, J. P. Hansen, J. Wiedersich, K. L. Ngai, L. Fabbian, L. J. Lewis, L. J. Lewis, L. J. Lewis, M. Kiebel, M. Mézard, M. P. Allen, M. Sampoli, R. Di Leonardo, R. Schilling, R. Schilling, S. Aikawa, S. Kämmerer, S. Mossa, S. R. Kudchadkar, S. S. Chang, T. Franosch, T. Odagaki, W. Götze, W. Götze, W. Götze, W. Kob, W. Kob, W. Petry, W. R. Busing, W. Steffen, Y. Hwang   +53 more
core   +1 more source

Covalent Organic Frameworks for Photocatalysis

Advanced Materials, EarlyView.
This review provides an overview of recent advances in covalent organic frameworks (COFs) for photocatalysis, focusing on sustainable energy applications like water splitting, hydrogen peroxide generation, and CO2 and N2 reduction. It discusses design principles, structure‐function relationships, challenges in COF photocatalysis, and strategies to ...
Bikash Mishra, Akhtar Alam, Avanti Chakraborty, Bidhan Kumbhakar, Samrat Ghosh, Pradip Pachfule, Arne Thomas   +6 more
wiley   +1 more source

On the Helix-coil Transition in Alanine-based Polypeptides in Gas Phase

, 2007
Using multicanonical simulations, the authors study the effect of charged end groups on helix formation in alanine based polypeptides. They confirm earlier reports that neutral polyalanine exhibits a pronounced helix-coil transition in gas phase ...
Hansmann, U. H. E., Nadler, W., Wei, Y.
core   +1 more source