Energy migration in conjugated polymers: the role of molecular structure

2007 ◽  
Vol 365 (1855) ◽  
pp. 1589-1606 ◽  
Author(s):  
Aimee Rose ◽  
John D Tovar ◽  
Shigehiro Yamaguchi ◽  
Evgueni E Nesterov ◽  
Zhengguo Zhu ◽  
...  
Keyword(s):  
Energy Transfer ◽  
Conjugated Polymers ◽  
Molecular Structures ◽  
Electronic Coupling ◽  
Clear Indication ◽  
Fluorescence Lifetimes ◽  
Fluorescence Depolarization ◽  
Molecular Conformations ◽  
Exciton Diffusion

Conjugated polymers undergo facile exciton diffusion. Different molecular structures were examined to study the role of the excited state lifetimes and molecular conformations on energy transfer. There is a clear indication that extended fluorescence lifetimes give enhanced exciton diffusion as determined by fluorescence depolarization measurements. These results are consistent with a strong electronic coupling or Dexter-type energy transfer as the dominating mechanism. The control of polymer conformations in liquid crystal solvents was also examined and it was determined that more planar conformations gave enhanced energy transfer to emissive low band-gap endgroups.

scholarly journals Tribochemical Interactions between Graphene and ZDDP in Friction Tests for Uncoated and W-DLC-Coated HS6-5-2C Steel

Materials ◽  
2021 ◽  
Vol 14 (13) ◽  
pp. 3529
Author(s):  
Joanna Kowalczyk ◽  
Monika Madej ◽  
Wojciech Dzięgielewski ◽  
Andrzej Kulczycki ◽  
Magdalena Żółty ◽  
...  
Keyword(s):  
Energy Transfer ◽  
Catalytic Decomposition ◽  
Tribological Performance ◽  
Molecular Structures ◽  
Solid Surfaces ◽  
Sufficient Evidence ◽  
Zinc Dialkyldithiophosphate ◽  
Wear Area ◽  
Steel Balls

If a lubricant contains structures capable of conducting energy, reactions involving zinc dialkyldithiophosphate (ZDDP) may take place both very close to and away from the solid surfaces, with this indicating that ZDDP can be a highly effective anti-wear (AW) additive. The central thesis of this article is that the tribocatalytic effect is observed only when the energy emitted by the solids is transmitted by ordered molecular structures present in the lubricant, e.g., graphene. The friction tests were carried out for 100Cr6 steel balls in a sliding contact with uncoated or W-DLC-coated HS6-5-2C steel discs in the presence of polyalphaolefin 8 (PAO 8) as the lubricant, which was enhanced with graphene and/or ZDDP. There is sufficient evidence of the interactions occurring between ZDDP and graphene and their effects on the tribological performance of the system. It was also found that the higher the concentration of zinc in the wear area, the lower the wear. This was probably due to the energy transfer resulting from the catalytic decomposition of ZDDP molecules. Graphene, playing the role of the catalyst, contributed to that energy transfer.

Adiabatic large polarons in anisotropic molecular crystals

2011 ◽  
Vol 35 (1) ◽  
pp. 15-27
Author(s):  
Zoran Ivić ◽  
Željko Pržulj
Keyword(s):  
Energy Transfer ◽  
Effective Mass ◽  
Molecular Crystals ◽  
Single Chain ◽  
Proper Understanding ◽  
One Dimensional ◽  
Interchain Coupling ◽  
Large Polaron ◽  
The One

Adiabatic large polarons in anisotropic molecular crystals We study the large polaron whose motion is confined to a single chain in a system composed of the collection of parallel molecular chains embedded in threedimensional lattice. It is found that the interchain coupling has a significant impact on the large polaron characteristics. In particular, its radius is quite larger while its effective mass is considerably lighter than that estimated within the one-dimensional models. We believe that our findings should be taken into account for the proper understanding of the possible role of large polarons in the charge and energy transfer in quasi-one-dimensional substances.

Exchange Spin Coupling from Gaussian Process Regression

2020 ◽  
Author(s):  
Marc Philipp Bahlke ◽  
Natnael Mogos ◽  
Jonny Proppe ◽  
Carmen Herrmann
Keyword(s):  
Machine Learning ◽  
Gaussian Process ◽  
Gaussian Process Regression ◽  
Molecular Magnets ◽  
Molecular Structures ◽  
Spin Coupling ◽  
Structure Property ◽  
Data Set ◽  
Uncertainty Estimates

Heisenberg exchange spin coupling between metal centers is essential for describing and understanding the electronic structure of many molecular catalysts, metalloenzymes, and molecular magnets for potential application in information technology. We explore the machine-learnability of exchange spin coupling, which has not been studied yet. We employ Gaussian process regression since it can potentially deal with small training sets (as likely associated with the rather complex molecular structures required for exploring spin coupling) and since it provides uncertainty estimates (“error bars”) along with predicted values. We compare a range of descriptors and kernels for 257 small dicopper complexes and find that a simple descriptor based on chemical intuition, consisting only of copper-bridge angles and copper-copper distances, clearly outperforms several more sophisticated descriptors when it comes to extrapolating towards larger experimentally relevant complexes. Exchange spin coupling is similarly easy to learn as the polarizability, while learning dipole moments is much harder. The strength of the sophisticated descriptors lies in their ability to linearize structure-property relationships, to the point that a simple linear ridge regression performs just as well as the kernel-based machine-learning model for our small dicopper data set. The superior extrapolation performance of the simple descriptor is unique to exchange spin coupling, reinforcing the crucial role of choosing a suitable descriptor, and highlighting the interesting question of the role of chemical intuition vs. systematic or automated selection of features for machine learning in chemistry and material science.

The Role of microRNAs in the Viral Infections

2019 ◽  
Vol 24 (39) ◽  
pp. 4659-4667 ◽  
Author(s):  
Mona Fani ◽  
Milad Zandi ◽  
Majid Rezayi ◽  
Nastaran Khodadad ◽  
Hadis Langari ◽  
...  
Keyword(s):  
Viral Infections ◽  
Rna Viruses ◽  
Regulation Of Gene Expression ◽  
Molecular Structures ◽  
Main Function ◽  
Cellular Functions ◽  
Viral Genes ◽  
Non Coding Rnas ◽  
Post Transcriptional Regulation

MicroRNAs (miRNAs) are non-coding RNAs with 19 to 24 nucleotides which are evolutionally conserved. MicroRNAs play a regulatory role in many cellular functions such as immune mechanisms, apoptosis, and tumorigenesis. The main function of miRNAs is the post-transcriptional regulation of gene expression via mRNA degradation or inhibition of translation. In fact, many of them act as an oncogene or tumor suppressor. These molecular structures participate in many physiological and pathological processes of the cell. The virus can also produce them for developing its pathogenic processes. It was initially thought that viruses without nuclear replication cycle such as Poxviridae and RNA viruses can not code miRNA, but recently, it has been proven that RNA viruses can also produce miRNA. The aim of this articles is to describe viral miRNAs biogenesis and their effects on cellular and viral genes.

Photon upconversion in multicomponent systems: Role of back energy transfer

2020 ◽  
Vol 153 (11) ◽  
pp. 114302
Author(s):  
Diletta Meroni ◽  
Angelo Monguzzi ◽  
Francesco Meinardi
Keyword(s):  
Energy Transfer ◽  
Multicomponent Systems ◽  
Back Energy Transfer

Triplet energy transfer in conjugated polymers. II. A polaron theory description addressing the influence of disorder

2008 ◽  
Vol 78 (4) ◽  
Author(s):  
Ivan I. Fishchuk ◽  
Andrey Kadashchuk ◽  
Lekshmi Sudha Devi ◽  
Paul Heremans ◽  
Heinz Bässler ◽  
...  
Keyword(s):  
Energy Transfer ◽  
Conjugated Polymers ◽  
Triplet Energy ◽  
Polaron Theory ◽  
Triplet Energy Transfer
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