Theoretical Prediction of the Photovoltaic Properties of BFBPD-PC61 BM System as a Promising Organic Solar Cell

In this work,the photovoltaic properties of BFBPD-PC61 BM system as a promising high-performance organic solar cell（OSC） were theoretically investigated by means of quantum chemistry and molecular dynamics calculations coupled with the incoherent charge-hopping model.Moreover,the hole carrier mobility of BFBPD thin-film was also estimated with the aid of an amorphous cell including 100 BFBPD molecules.Results revealed that the BFBPD-PC61 BM system possesses a middle-sized open-circuit voltage of 0.70 V,large short-circuit current density of 17.26 mA ·cm^-2,high fill factor of 0.846,and power conversion efficiency of 10%.With the Marcus model,in the BFBPD-PC61 BM interface,the exciton-dissociation rate,kdis,was predicted to be 2.684×10^13 s^-1,which is as 3-5 orders of magnitude large as the decay（radiative and non-radiative） one（10-8-10^10s^-1）,indicating a high exciton-dissociation efficiency of 100% in the BFBPD-PC61 BM interface.Furthermore,by the molecular dynamics simulation,the hole mobility of BFBPD thin-film was predicted to be as high as 1.265 × 10^-2 cm-2·V^-1·s^-1,which can be attributed to its dense packing in solid state.

Rapid Profiling and Characterization of the Multicomponents from the Root and Rhizome of Salvia miltiorrhiza by Ultra-High Performance Liquid Chromatography/Ion Mobility-Quadrupole Time-of-Flight Mass Spectrometry in Combination with Computational Peak Annotation Workflows

Herbal components characterization represents a challenging task because of the co-existing of multiple classes of naturally occurring compounds with wide spans of polarity,molecular mass,and the ubiquitous isomerism.The root and rhizome of Salvia miltiorrhiza have been utilized as a reputable traditional Chinese medicine Salviae Miltiorrhizae Radix et Rhizoma(Dan-Shen)in the treatment of cardiovascular disease.Herein,a dimensionenhanced ultra-high performance liquid chromatography/ion mobility/quadrupole time-of-flight mass spectrometry approach in combination with intelligent peak annotation workflows was established aimed to rapidly characterize the multicomponents from S.miltiorrhiza.Due to the sufficient optimization,satisfactory chromatography separation was enabled on an HSS T3 column within 33 min using 0.1%formic acid in water(A)and acetonitrile(B)as the mobile phase,while the data-independent HDMS^(E) in both the negative and positive electrospray ionization modes was utilized for the high-coverage MS^(2) data acquisition.Streamlined automatic peak annotation by searching an in-house library(recording 198 known compounds)followed by the subsequent confirming steps(e.g.,comparison with the reference compounds,fragmentation pathways analysis,and retention behavior comparison,etc.),allowed us to identify or tentatively characterize a total of 86 components(including 50 terpenoids,21 phenolic acids,and 15 others)from S.miltiorrhiza.Importantly,three-dimensional structure information,such as the retention time,MS^(1) and MS^(2) data,and collision cross section(CCS),was provided,which can facilitate the more reliable characterization of herbal components.