Results 101 to 110 of about 621,380 (345)

Molecular Components and Molecular Modelling for Asphalt: A Review

Advanced Physics Research
Asphalt is a complex, heterogeneous organic mixture increasingly used in modern pavement. With the rising traffic load and sustainable strategies, developing high‐performance asphalt materials becomes crucial, which relies on the understanding of the ...
Zhijin Wang, Yuanbin Zhou, Jiandong Zhang, Xinlv Ji, Haifei Zhan   +4 more
doaj   +1 more source

Removing Homocoupling Defects in Alkoxy/Alkyl‐PBTTT Enhances Polymer:Fullerene Co‐Crystal Formation and Stability

Advanced Functional Materials, EarlyView.
PBTTT‐OR‐R, a C14‐alkoxy/alkyl‐PBTTT polymer derivative, is of substantial interest for optoelectronics due to its specific fullerene intercalation behavior and enhanced charge‐transfer absorption. Comparing this polymer with (S) and without (O) homocoupling defects reveals that PBTTT‐OR‐R(O) forms stable co‐crystals with PC61BM, while PBTTT‐OR‐R(S ...
Zhen Liu, Jochen Vanderspikken, Paola Mantegazza, Stefania Moro, Mouna Hamid, Sigurd Mertens, Niko Van den Brande, Laurence Lutsen, Vincent Lemaur, David Beljonne, Giovanni Costantini, Koen Vandewal, Bruno Van Mele, Wouter Maes, Bart Goderis   +14 more
wiley   +1 more source

Multi-bosonic algorithms for dynamical fermion simulations

, 1999
Multi-bosonic fermion simulation algorithms are reviewed, with particular emphasis on a recent application in SU(2) Yang-Mills theory with light gluinos.Comment: latex, 14 pages; talk given at the workshop "Molecular Dynamics on Parallel Computers ...
Montvay, I.
core   +1 more source

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Structural insights and ADMET analysis of CAFI: hydrogen bonding, molecular docking, and drug-likeness in renal function enhancers

BMC Chemistry
Using quantum chemical calculations, spectroscopic methods, and molecular docking analysis, this work explores the electronic, structural, vibrational, and biological characteristics of CAFI.
P. Divya, V. S. Jeba Reeda, P. Rajkumar, A. Amala Jeya Ranchani, R. Shahidha, Mudassar Shahid, Nazia Siddiqui, Saleem Javed   +7 more
doaj   +1 more source

A quantitative test of the mode-coupling theory of the ideal glass transition for a binary Lennard-Jones system

, 1996
Using a molecular dynamics computer simulation we determine the temperature dependence of the partial structure factors for a binary Lennard-Jones system.
B. Bernu, H. Z. Cummins, J. Bosse, J. N. Roux, J.-L. Barrat, M. Fuchs, M. Fuchs, M. Fuchs, Markus Nauroth, P. N. Pusey, R. Schilling, U. Bengtzelius, U. Bengtzelius, W. Götze, W. Götze, W. Götze, W. Götze, W. Götze, W. Kob, W. Kob, W. Kob, W. Kob, W. Kob, W. van Megen, W. van Megen, W. van Megen, W. van Megen, Walter Kob   +27 more
core   +1 more source

Molecular Dynamics Simulation of Solid α-Nitrogen [PDF]

, 1977
S. Romano
openalex   +1 more source

Joule‐Assisted Nanotherapeutic Urethral Stent (JANUS) for Spatiotemporal Theragenerative Treatment of Urethral Strictures

Advanced Functional Materials, EarlyView.
Joule‐assisted nanotherapeutic urethral stent harnesses a smart, biodegradable magnesium stent to orchestrate spatiotemporal theragenerative therapy for urethral strictures. Magnetically induced Joule heating enables on‐demand drug release and bacterial ablation, while simultaneously guiding urothelial regeneration.
Yuhyun Na, Yubeen Park, Hyun Lee, Song Hee Kim, Seojoon Bang, Hyeong Seok Kang, Chan Ho Moon, Ju Yeong Gwon, Jong Hwa Seo, Min‐Ho Kang, Soo‐Hong Lee, Gi Doo Cha, Wooram Park, Heemin Kang, Jung‐Hoon Park, Hyun‐Do Jung   +15 more
wiley   +1 more source

MELTING OF BINARY METAL NANOWIRES: MOLECULAR DYNAMICS SIMULATION

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2019
In this paper a molecular-dynamic study of melting of binary metal nanowires with different initial composition and mesoscopic structure is carried out. For the Ni – Cu system it is shown that the melting temperature is significantly affected not only by
S.A. Vasilyev, A.Yu. Kartoshkin, M.V. Samsonov, E.V. Dyakova   +3 more
doaj   +1 more source

Molecular dynamics simulation of a bilayer membrane [PDF]

, 1982
P. van der Ploeg, H. J. C. Berendsen
openalex   +1 more source