Thomsenrowland7231

Charge transport properties of a P3HTDIPBI bulk heterojunction solar cell are modelled by kinetic Monte Carlo simulations based on a morphology obtained from coarse-grained molecular dynamics. Different methods for calculating the hopping integrals entering the charge transfer rates are compared and calibrated for hole transport in amorphous P3HT. The influence of intermolecular and intramolecular charge transfer on the total charge carrier mobility and hence the power conversion efficiency is investigated in detail. An analysis of the most probable pathways with low resistance for hole transport is performed, establishing a connection between charge mobility and morphology.The effect of the loading of nanoparticles on the glass transition temperature, Tg, of polymer nanocomposites is studied by using molecular dynamics simulations. Tg is estimated from the variation of system volume with temperature and the temperature-dependent diffusion of the polymer described by the Vogel-Fulcher-Tammann law. The estimated values of Tg from the two methods are consistent with each other. Results show that Tg can be regulated by changing the volume fraction of nanoparticles, fNP. A novel shift in Tg is observed, that is, Tg increases with fNP at fNP . The basic mechanism behind the novel shift in Tg is the competition between the attraction of nanoparticles towards polymer chains and the fast diffusion of nanoparticles. The increase in Tg at low fNP is due to the attraction of nanoparticles, whereas the decrease in Tg at high fNP is attributed to the fast diffusion of nanoparticles. The diffusion of the polymer above Tg is also investigated. The diffusion of the polymer decreases with increasing fNP below and increases with fNP above , in agreement with the variation of Tg.Lipids are highly diverse and essential biomolecules in all living systems. As lipid homeostasis is often perturbed in metabolic diseases, these molecules can serve as both biomarkers and drug targets. The development of modern mass spectrometry (MS) provided the platform for large-scale lipidomic studies at the level of molecular species. Traditionally, more detailed structural information, such as the C[double bond, length as m-dash]C location, was mostly assumed instead of properly measured, though the specific isomers were indicated as potential biomarkers of cancers or cardiovascular diseases. Recent C[double bond, length as m-dash]C localization methods, including the Paternò-Büchi (PB) reaction, have shown the prevalent and heterogeneous distribution of C[double bond, length as m-dash]C location in lipids across tissues. Mapping the lipidome of model animals at the level of C[double bond, length as m-dash]C position would increase the understanding of the metabolism and function of lipid isomers, facilitating clinical research. In this study, we employed an online PB reaction on a liquid chromatography-high resolution MS platform to map C[double bond, length as m-dash]C location isomers in five different murine tissues. We analyzed phosphatidylcholines, phosphatidylethanolamines, and sphingomyelins; we relatively quantified and mapped the distribution of ∼30 groups of co-existing isomers, characterized by different chain lengths and degrees of unsaturation. More specifically, we performed relative quantitation of four isomers of the C161 fatty acyl, which included rarely reported n-10 and n-5 species besides n-9 and n-7 isomers. We showed a small variation of the isomers' relative composition among individual animals ( less then 20%) but significant differences across different lipid species and mouse tissues. Our results provided an initial database to map alternative lipid metabolic pathways at the tissue level.Ultraviolet photodissociation (UVPD) is a powerful and rapidly developing method in top-down proteomics. Sequence coverages can exceed those obtained with collision- and electron-induced fragmentation methods. Because of the recent interest in UVPD, factors that influence protein fragmentation and sequence coverage are actively debated in the literature. Here, we performed top-down 213 nm UVPD experiments on a 7 T Fourier-transform ion cyclotron resonance mass spectrometer (FT-ICR MS) for the model proteins ubiquitin, myoglobin and cytochrome c that were electrosprayed from native, denaturing and supercharging solutions in order to investigate the effect of protein charge states on UVPD fragments. By performing UVPD in ultrahigh vacuum, factors associated with collisional cooling and any ion activation during transfer between mass analyzers can be largely eliminated. Sequence coverage increased from 60% for high charge states for all three proteins. This trend is influenced by the overall charge state, i.e., n protein charge states and protonation sites can influence the location of backbone cleavages.The orofacial pain discipline is on the brink of a new era. selleckchem The introduction of a new definition of pain that, unlike the previous definition, also applies to individuals who cannot verbally express their pain, as well as the publication of the new international classification for orofacial pain, will contribute significantly to the improvement of the quality of the diagnostic process, thus increasing the chance of a successful treatment. Ultimately, the orofacial pain patient will emerge as the winner. The purpose of this article is to introduce the reader to these important recent developments and to provide him/her with an understanding of the implications of these developments for orofacial pain diagnosis and treatment in general and specialized dental practice.Oral healthcare professionals are frequently consulted by patients who are dissatisfied with their teeth and/or facial looks. Sometimes, this dissatisfaction takes a pathological form. When someone is preoccupied with a (supposed) abnormality barely or not visible to others, performs certain actions in response to the concerns about their appearance and experiences significant suffering, this may be a case of body dysmorphic disorder. Its prevalence is 0.7-2.4% in the general population, but significantly higher in clinics where cosmetic or orthognathic procedures are performed (10-15%). Procedures aimed at improving the abnormality experienced by the patient rarely lead to a reduction of the symptoms, but more often result in more dissatisfaction and complaints towards the practitioner. It is difficult for practitioners to recognise this condition. An overview of characteristics, co-morbidity and consequences of body dysmorphic disorder for oral health and treatment will result in increased awareness of this condition among oral care providers.