Modulating the organic photovoltaic properties of non-fullerene acceptors by molecular modification based on Y6: a theoretical study.

Developing non-fullerene acceptors (NFAs) by modifying the backbone, side chains and end groups is the most important strategy to improve the power conversion efficiency of organic solar cells (OSCs). Among numerous developed NFAs, Y6 and its derivatives are famous NFAs in the OSC field due to their good performance. Herein, in order to understand the mechanism of tuning the photovoltaic performance by modifying the Y6's center backbone, π-spacer and side-chains, we selected the PM6:Y6 OSC as a reference and systematically studied PM6:AQx-2, PM6:Y6-T, PM6:Y6-2T, PM6:Y6-O, PM6:Y6-1O and PM6:Y6-2O OSC systems based on extensive quantum chemistry calculations. The results indicate that introducing quinoxaline to substitute thiadiazole in the backbone induces a blue-shift of absorption spectra, reduces the charge transfer (CT) distance (Δd) and average electrostatic potential (ESP), and increases the singlet-triplet energy gap (ΔEST), CT excitation energy and the number of CT states in low-lying excitations. Inserting thienyl and dithiophenyl as π spacers generates a red-shift of absorption spectra, enlarges Δd and average ESP, and reduces ΔEST and the number of CT states. Introducing furo[3,2-b]furan for substituting one thieno[3,2-b]thiophene unit in the Y6's backbone causes a red-shift of absorption spectra and increases ΔEST, Δd and average ESP as well as CT excitation energy. Introducing alkoxyl as a side chain results in a blue-shift of absorption spectra, and increases ΔEST, Δd, average ESP, CT excitation energy and the number of CT states. The rate constants calculated using Marcus theory suggest that all the molecular modifications of Y6 reduce the exciton dissociation and charge recombination rates at the heterojunction interface, while introducing furo[3,2-b]furan and alkoxyl enlarges CT rates.

Metal-free photosensitized intermolecular carboimination of alkenes: a green and direct access to both ß-amino acids and ß-amino ketones.

ß-Amino carbonyl substructures are privileged motifs in natural products and active pharmaceutical compounds. Here, we report a photoinduced metal-free and highly regioselective intermolecular carboimination method via the simultaneous introduction of amino and carbonyl groups into the CC double bond in one step, providing straightforward, green and general access to both ß-amino acid and ß-amino ketone motifs from readily available alkene feedstocks. The mild reaction conditions, excellent functional group tolerance and product diversity should make this a broadly applicable carboimination approach of very broad interest to organic and medicinal chemists.

Multiparametric and multilevel characterization of morphological alterations in patients with transient ischemic attack.

Transient ischemic attack (TIA), an important risk factor for stroke, is associated with widespread disruptions of functional brain architecture. However, TIA-related structural alterations are not well established. By analyzing structural MRI data from 50 TIA patients versus 40 healthy controls (HCs), here we systematically investigated TIA-related morphological alterations in multiple cortical surface-based indices (cortical thickness [CT], fractal dimension [FD], gyrification index [GI], and sulcal depth [SD]) at multiple levels (local topography, interregional connectivity and whole-brain network topology). For the observed alterations, their associations with clinical risk factors and abilities as diagnostic and prognostic biomarkers were further examined. We found that compared with the HCs, the TIA patients showed widespread morphological alterations and the alterations depended on choices of morphological index and analytical level. Specifically, the patients exhibited: (a) regional CT decreases in the transverse temporal gyrus and lateral sulcus; (b) impaired FD- and GI-based connectivity mainly involving visual, somatomotor and ventral attention networks and interhemispheric connections; and (c) altered GI-based whole-brain network efficiency and decreased FD-based nodal centrality in the middle frontal gyrus. Moreover, the impaired morphological connectivity showed high sensitivities and specificities for distinguishing the patients from HCs. Altogether, these findings demonstrate the emergence of morphological index-dependent and analytical level-specific alterations in TIA, which provide novel insights into neurobiological mechanisms underlying TIA and may serve as potential biomarkers to help diagnosis of the disease. Meanwhile, our findings highlight the necessity of using multiparametric and multilevel approaches for a complete mapping of cerebral morphology in health and disease.

Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells.

Due to the role of dyes in dye-sensitized solar cells (DSSCs), designing novel dye sensitizers is an effective strategy to improve the power conversion efficiency. To this end, the fundamental issue is understanding the sensitizer's trilateral relationship among its molecular structure, optoelectronic properties, and photovoltaic performance. Considering the good performance of N-annulated perlyene dye sensitizers, the geometries, electronic structures, and excitations of the selected representative organic dye sensitizers C276, C277, and C278 as well as dyes adsorbed on TiO2 clusters were calculated in order to investigate the relationship between molecular structures and properties. It was found that fusing thienyl to N-annulated perlyene can elevate the highest occupied molecular orbital (HOMO) energy, reduce the orbital energy gap, increase the density of states, expand the HOMO to the benzothiadiazole moiety, enhance the charge transfer excitation, elongate the fluorescence lifetime, amplify the light harvesting efficiency, and induce a red-shift of the absorption spectra. The transition configurations and molecular orbitals of the dye-adsorbed systems support that the electron injection in DSSCs based on these dyes is a fast mode. Based on extensive analysis of the electronic structures and excitation properties of these dye sensitizers and the dye-adsorbed systems, we present new quantities as open-circuit voltage and short-circuit current density descriptors that celebrate the quantitative bridge between the photovoltaic parameters and the electronic structure-related properties in order to expose the relationship between properties and performance. The results of this work are critical for the design of novel dye sensitizers for solar cells.

Toward neuroimaging-based network biomarkers for transient ischemic attack.

Stroke is associated with topological disruptions of large-scale functional brain networks. However, whether these disruptions occur in transient ischemic attack (TIA), an important risk factor for stroke, remains largely unknown. Combining multimodal MRI techniques, we systematically examined TIA-related topological alterations of functional brain networks, and tested their reproducibility, structural, and metabolic substrates, associations with clinical risk factors and abilities as diagnostic and prognostic biomarkers. We found that functional networks in patients with TIA exhibited decreased whole-brain network efficiency, reduced nodal centralities in the bilateral insula and basal ganglia, and impaired connectivity of inter-hemispheric communication. These alterations remained largely unchanged when using different brain parcellation schemes or correcting for micro head motion or for regional gray matter volume, cerebral blood flow or hemodynamic lag of BOLD signals in the patients. Moreover, some alterations correlated with the levels of high-density lipoprotein cholesterol (an index related to ischemic attacks via modulation of atherosclerosis) in the patients, distinguished the patients from healthy individuals, and predicted future ischemic attacks in the patients. Collectively, these findings highlight the emergence of characteristic network dysfunctions in TIA, which may aid in elucidating pathological mechanisms and establishing diagnostic and prognostic biomarkers for the disease.

Altered Functional Connectivity within Default Mode Network in Patients with Transient Ischemic Attack: A Resting-State Functional Magnetic Resonance Imaging Study.

Default mode network (DMN) is an important functional brain network that supports aspects of cognition. Stroke has been reported to be associated with functional connectivity (FC) impairments within DMN. However, whether FC within DMN changes in transient ischemic attack (TIA), an important risk factor for stroke, remains unclear. Forty-eight TIA patients and 41 age- and sex-matched healthy controls (HCs) were recruited in this study. Using resting-state functional magnetic resonance imaging seed-based FC methods, we examined FC alterations within DMN in TIA patients, tested its associations with clinical information, and further explored the ability of FC abnormalities to predict follow-up ischemic attacks. We found significantly decreased FC of left middle temporal gyrus/angular gyrus both with medial prefrontal cortex (mPFC) and posterior cingulate cortex/precuneus (PCC/Pcu) and significantly decreased FC among each pair of mPFC, left PCC, and right Pcu in patients with TIA as compared with HCs. Moreover, the connectivity between mPFC and left PCC could predict future ischemic attacks of the patients. Collectively, these findings may provide insights into further understanding of the underlying pathological mechanism in TIA, and aberrant FC between the hubs within DMN may provide a reference for the imaging diagnosis and early intervention of TIA.

Donor Halogenation Effects on Electronic Structures and Electron Process Rates of Donor/C60 Heterojunction Interface: A Theoretical Study on F nZnPc ( n = 0, 4, 8, 16) and Cl nSubPc ( n = 0, 6).

Molecular engineering is significantly important for developing electron donor and acceptor materials of active layers in organic photovoltaics (OPVs). The OPVs based on halogenated donors frequently produced high power conversion efficiencies. Here, based upon density functional theory calculations with optimally tuned range separation parameters and solid polarization effects, we studied the effects of donor halogenation on molecular geometries, electronic structures, excitation, and spectroscopic properties for F nZnPc ( n = 0, 4, 8, 16) and Cl nSubPc ( n = 0, 6) monomers and the complexes with C60 as well as the photoinduced direct charge transfer (CT), exciton dissociation (ED), and charge recombination (CR) processes that were described by rate constants calculated using Marcus theory. The tiny differences of the molecular orbital energy gap, excitation, and spectroscopic properties of F nZnPc ( n = 0, 4, 8, 16) and Cl nSubPc ( n = 0, 6) monomers suggest that halogenation cannot effectively tune the electronic and optical gap but the significant decrease of molecular orbital energies support the idea that halogenation has a remarkable influence on the energy level alignment at heterojunction interfaces. The halogenation also enhances intermolecular binding energies between C60 and donors and increases the CT excitation energies of donor/C60 complexes, which are favorable for improving open circuit voltage. Furthermore, for F nZnPc/C60 ( n = 0, 4, 8, 16) and SubPc/C60 ( n = 0, 6) complexes, the CR rates dramatically decrease (several orders) with increasing number of halogen atoms (except for F16ZnPc/C60), meaning suppression of CR processes by halogenation. As for the special case of F16ZnPc/C60, it underlines the importance of fluorination degree in molecular design of donor materials. This study provides a theoretical understanding of the halogenation effects of donors in OPVs and may be helpful in molecular design for electron donor materials.

MFA-Net: Motion Feature Augmented Network for Dynamic Hand Gesture Recognition from Skeletal Data.

Dynamic hand gesture recognition has attracted increasing attention because of its importance for human⁻computer interaction. In this paper, we propose a novel motion feature augmented network (MFA-Net) for dynamic hand gesture recognition from skeletal data. MFA-Net exploits motion features of finger and global movements to augment features of deep network for gesture recognition. To describe finger articulated movements, finger motion features are extracted from the hand skeleton sequence via a variational autoencoder. Global motion features are utilized to represent the global movements of hand skeleton. These motion features along with the skeleton sequence are then fed into three branches of a recurrent neural network (RNN), which augment the motion features for RNN and improve the classification performance. The proposed MFA-Net is evaluated on two challenging skeleton-based dynamic hand gesture datasets, including DHG-14/28 dataset and SHREC'17 dataset. Experimental results demonstrate that our proposed method achieves comparable performance on DHG-14/28 dataset and better performance on SHREC'17 dataset when compared with start-of-the-art methods.

Scandium Decoration of Boron Doped Porous Graphene for High-Capacity Hydrogen Storage.

The hydrogen storage properties of the Scandium (Sc) atom modified Boron (B) doped porous graphene (PG) system were studied based on the density functional theory (DFT). For a single Sc atom, the most stable adsorption position on B-PG is the boron-carbon hexagon center after doping with the B atom. The corresponding adsorption energy of Sc atoms was -4.004 eV. Meanwhile, five H2 molecules could be adsorbed around a Sc atom with the average adsorption energy of -0.515 eV/H2. Analyzing the density of states (DOS) and the charge population of the system, the adsorption of H2 molecules in Sc-B/PG system is mainly attributed to an orbital interaction between H and Sc atoms. For the H2 adsorption, the Coulomb attraction between H2 molecules (negatively charged) and Sc atoms (positively charged) also played a critical role. The largest hydrogen storage capacity structure was two Sc atoms located at two sides of the boron-carbon hexagon center in the Sc-B/PG system. Notably, the theoretical hydrogen storage capacity was 9.13 wt.% with an average adsorption energy of -0.225 eV/H2. B doped PG prevents the Sc atom aggregating and improves the hydrogen storage effectively because it can increase the adsorption energy of the Sc atom and H2 molecule.

First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine.

The reaction process between gauche- and trans-structure ethylenediamine (EDA) and fluorinated graphene (CF) was studied based on density functional theory (DFT). Firstly, the reaction between the most stable gauche-structure EDA and CF was discussed. Some of the reaction results were verified in experiment, but the overall reaction energy barrier was higher. Then, the reaction between the trans-structured EDA and CF was simulated, which concluded that CF is reduced in the main reaction channel and HF is generated at the same time. In this reaction process, the reaction energy barrier is as low as 0.81 eV, which indicates that the reaction may occur spontaneously under natural conditions The Mulliken charge population analysis and the calculation of bond energy prove that the NH bond is more stable than CH and that the H atoms in the CH2 of trans-structure EDA more easily react with CF.

The first Taxus rhizosphere microbiome revealed by shotgun metagenomic sequencing.

In the present study, the shotgun high throughput metagenomic sequencing was implemented to globally capture the features of Taxus rhizosphere microbiome. Total reads could be assigned to 6925 species belonging to 113 bacteria phyla and 301 species of nine fungi phyla. For archaea and virus, 263 and 134 species were for the first time identified, respectively. More than 720,000 Unigenes were identified by clean reads assembly. The top five assigned phyla were Actinobacteria (363,941 Unigenes), Proteobacteria (182,053), Acidobacteria (44,527), Ascomycota (fungi; 18,267), and Chloroflexi (15,539). KEGG analysis predicted numerous functional genes; 7101 Unigenes belong to "Xenobiotics biodegradation and metabolism." A total of 12,040 Unigenes involved in defense mechanisms (e.g., xenobiotic metabolism) were annotated by eggNOG. Talaromyces addition could influence not only the diversity and structure of microbial communities of Taxus rhizosphere, but also the relative abundance of functional genes, including metabolic genes, antibiotic resistant genes, and genes involved in pathogen-host interaction, bacterial virulence, and bacterial secretion system. The structure and function of rhizosphere microbiome could be sensitive to non-native microbe addition, which could impact on the pollutant degradation. This study, complementary to the amplicon sequencing, more objectively reflects the native microbiome of Taxus rhizosphere and its response to environmental pressure, and lays a foundation for potential combination of phytoremediation and bioaugmentation.

Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model.

The understanding of the excited-state properties of electron donors, acceptors and their interfaces in organic optoelectronic devices is a fundamental issue for their performance optimization. In order to obtain a balanced description of the different excitation types for electron-donor-acceptor systems, including the singlet charge transfer (CT), local excitations, and triplet excited states, several ab initio and density functional theory (DFT) methods for excited-state calculations were evaluated based upon the selected model system of benzene-tetracyanoethylene (B-TCNE) complexes. On the basis of benchmark calculations of the equation-of-motion coupled-cluster with single and double excitations method, the arithmetic mean of the absolute errors and standard errors of the electronic excitation energies for the different computational methods suggest that the M11 functional in DFT is superior to the other tested DFT functionals, and time-dependent DFT (TDDFT) with the Tamm-Dancoff approximation improves the accuracy of the calculated excitation energies relative to that of the full TDDFT. The performance of the M11 functional underlines the importance of kinetic energy density, spin-density gradient, and range separation in the development of novel DFT functionals. According to the TDDFT results, the performances of the different TDDFT methods on the CT properties of the B-TCNE complexes were also analyzed.

Molecular Docking toward Panchromatic Dye Sensitizers for Solar Cells Based upon Tetraazulenylporphyrin and Tetraanthracenylporphyrin.

Novel dye sensitizers are highly expected in the development of dye-sensitized solar cells (DSSCs) because dye sensitizers can significantly affect the power conversion efficiency (PCE). Here, the molecular docking strategy is applied to design panchromatic dye sensitizers for DSSCs to improve light-harvesting efficiency covering the full solar spectrum. Considering the broad absorption bands of tetraanthracenylporphyrins (TAnPs) and tetraazuleneporphyrins (TAzPs), based upon porphyrin dye sensitizer YD2-o-C8, the panchromatic dye sensitizers coded as H2(TAnP)-α, H2(TAzP)-γ, H2(TAzP)-ε, and H2(TAzP)-δ are designed by the substitution of the porphyrin-ring in YD2-o-C8 with TAnPs and TAzPs moieties at different positions. The geometries, electronic structures, and excitation properties of the designed dye sensitizers are investigated using density functional theory (DFT) and time-dependent DFT methods. The analysis of geometries, conjugation lengths, electronic structures, absorption spectra, transition configurations, exciton binding energies, and free energy variations for electron injection and dye regeneration supports that the designed molecules are effective to be applied as potential candidates of dye sensitizers for DSSCs. Among the designed dye sensitizers, H2(TAzP)-γ and H2(TAnP)-α must have the better performance in DSSCs.

The Role of Porphyrin-Free-Base in the Electronic Structures and Related Properties of N-Fused Carbazole-Zinc Porphyrin Dye Sensitizers.

Dye sensitizers can significantly affect power conversion efficiency of dye-sensitized solar cells (DSSCs). Porphyrin-based dyes are promising sensitizers due to their performances in DSSCs. Here, based upon a N-fused carbazole-zinc porphyrin-free-base porphyrin triad containing an ethynyl-linkage (coded as DTBC), the novel porphyrin dyes named DTBC-MP and DTBC-TP were designed by varying the porphyrin-free-base units in the π conjugation of DTBC in order to study the effect of porphyrin-free-base in the modification of electronic structures and related properties. The calculated results indicate that, the extension of the conjugate bridge with the porphyrin-free-base unit results in elevation of the highest occupied molecular orbital (HOMO) energies, decrease of the lowest unoccupied molecular orbital (LUMO) energies, reduction of the HOMO-LUMO gap, red-shift of the absorption bands, and enhancement of the absorbance. The free energy changes demonstrate that introducing more porphyrin-free-base units in the conjugate bridge induces a faster rate of electron injection. The transition properties and molecular orbital characters suggest that the different transition properties might lead to a different electron injection mechanism. In terms of electronic structure, absorption spectra, light harvesting capability, and free energy changes, the designed DTBC-TP is a promising candidate dye sensitizer for DSSCs.

The adsorption of α-cyanoacrylic acid on anatase TiO2 (101) and (001) surfaces: a density functional theory study.

The adsorption of α-cyanoacrylic acid (CAA) on anatase TiO2 (101) and (001) surfaces, including adsorption energies, structures, and electronic properties, have been studied by means of density functional theory calculations in connection with ultrasoft pseudopotential and generalized gradient approximation based upon slab models. The most stable structure of CAA on anatase TiO2 (101) surface is the dissociated bidentate configuration where the cyano N and carbonyl O bond with two adjacent surface Ti atoms along [010] direction and the dissociated H binds to the surface bridging O which connects the surface Ti bonded with carbonyl O. While for the adsorption of CAA on (001) surface, the most stable structure is the bidentate configuration through the dissociation of hydroxyl in carboxyl moiety. The O atoms of carboxyl bond with two neighbor surface Ti along [100] direction, and the H from dissociated hydroxyl interacts with surface bridging O, generating OH species. The adsorption energies are estimated to be 1.02 and 3.25 eV for (101) and (001) surfaces, respectively. The analysis of density of states not only suggests the bonds between CAA and TiO2 surfaces are formed but also indicates that CAA adsorptions on TiO2 (101) and (001) surfaces provide feasible mode for photo-induced electron injection through the interface between TiO2 and CAA. This is resulted from that, compared with the contribution of CAA orbitals in valence bands, the conduction bands which are mainly composed of Ti 3d orbitals have remarkable reduction of the component of CAA orbitals.

Moxibustion ameliorates ovarian function in premature ovarian insufficiency rats by activating cAMP/PKA/CREB to promote steroidogenesis in ovarian granulosa cells.

Premature ovarian insufficiency (POI) presents a substantial challenge to women's physiological and psychological well-being. Hormone replacement therapy, as the preferred therapeutic approach, involves solely exogenous supplementation of estrogen. Moxibustion, a traditional Chinese external treatment, has been investigated in our previous studies. It not only improves hormone levels and clinical symptoms in POI patients but also safeguards ovarian reserve. This study aims to explore the regulatory mechanisms by which moxibustion modulates hormone levels and restores ovarian function in POI. A POI rat model was established using cyclophosphamide, and moxibustion treatment was applied at acupoints "CV4" and "SP6" for a total of four courses. Subsequently, ovaries from each group were subjected to transcriptome sequencing (Bulk RNA-seq). Target pathways and key genes were selected through enrichment analysis and GSVA scoring, with validation using various techniques including electron microscopy, ELISA, Western blot, and immunohistochemistry. The results demonstrated that moxibustion restored the estrous cycle in POI rats, improved sex hormone levels, reduced the number of atretic follicles, and increased the count of dominant follicles (P<0.05). Bulk RNA-seq analysis revealed that moxibustion downregulated pathways associated with ovarian dysfunction, infertility, and immune responses, upregulated pathways related to follicular development and ovarian steroidogenesis. Furthermore, our data confirmed that moxibustion significantly increased the number of ovarian granulosa cells (GCs) and upregulated the expression of proteins related to steroidogenesis in GCs, including FSHR, P450 arom, cAMP, PKA, and CREB (P<0.05), with no significant effect observed on proteins related to steroidogenesis in theca cells. These outcomes aligned with the RNA-seq results. In conclusion, these findings propose that moxibustion enhances steroidogenesis in GCs through the activation of the cAMP/PKA/CREB pathway, consequently improving impaired ovarian function in POI rats. This study provides robust evidence supporting moxibustion as a targeted intervention for treating POI by specifically regulating steroidogenesis in GCs.

The role of the conjugate bridge in electronic structures and related properties of tetrahydroquinoline for dye sensitized solar cells.

To understand the role of the conjugate bridge in modifying the properties of organic dye sensitizers in solar cells, the computations of the geometries and electronic structures for 10 kinds of tetrahydroquinoline dyes were performed using density functional theory (DFT), and the electronic absorption and fluorescence properties were investigated via time dependent DFT. The population analysis, molecular orbital energies, radiative lifetimes, exciton binding energies (EBE), and light harvesting efficiencies (LHE), as well as the free energy changes of electron injection ( ) and dye regeneration ( ) were also addressed. The correlation of charge populations and experimental open-circuit voltage (Voc) indicates that more charges populated in acceptor groups correspond to larger Voc. The elongating of conjugate bridge by thiophene units generates the larger oscillator strength, higher LHE, larger absolute value of , and longer relative radiative lifetime, but it induces the decreasing of EBE and . So the extending of conjugate bridge with thiopene units in organic dye is an effective way to increase the harvest of solar light, and it is also favorable for electron injection due to their larger . While the inversely correlated relationship between EBE and LHE implies that the dyes with lower EBE produce more efficient light harvesting.

Understanding the electronic structures and absorption properties of porphyrin sensitizers YD2 and YD2-o-C8 for dye-sensitized solar cells.

The electronic structures and excitation properties of dye sensitizers determine the photon-to-current conversion efficiency of dye sensitized solar cells (DSSCs). In order to understand the different performance of porphyrin dye sensitizers YD2 and YD2-o-C8 in DSSC, their geometries and electronic structures have been studied using density functional theory (DFT), and the electronic absorption properties have been investigated via time-dependent DFT (TDDFT) with polarizable continuum model for solvent effects. The geometrical parameters indicate that YD2 and YD2-o-C8 have similar conjugate length and charge transfer (CT) distance. According to the experimental spectra, the HSE06 functional in TDDFT is the most suitable functional for describing the Q and B absorption bands of porphyrins. The transition configurations and molecular orbital analysis suggest that the diarylamino groups are major chromophores for effective CT excitations (ECTE), and therefore act as electron donor in photon-induced electron injection in DSSCs. The analysis of excited states properties and the free energy changes for electron injection support that the better performance of YD2-o-C8 in DSSCs result from the more excited states with ECTE character and the larger absolute value of free energy change for electron injection.

First-principles study on the high-pressure physical properties of orthocarbonate Ca2CO4.

Orthorhombic Ca2CO4 is a recently discovered orthocarbonate whose high-pressure physical properties are critical for understanding the deep carbon cycle. Here, we study the structure, elastic and seismic properties of Ca2CO4-Pnma at 20-140 GPa using first-principles calculations, and compare them with the results of CaCO3 polymorphs. The results show that the structural parameters of Ca2CO4-Pnma are in good agreement with the experimental results. It could be the potential host of carbon in the Earth's mantle subduction slab, and its low wave velocity and small anisotropy may be the reason why it cannot be detected in seismic observation. The thermodynamic properties of Ca2CO4-Pnma at high temperature and high pressure are obtained using the quasi-harmonic approximation method. This study is helpful in understanding the behavior of Ca-carbonate in the Earth's lower mantle conditions.

A randomized, controlled clinical trial of acupoint catgut embedding as an effective control of functional anorectal pain.

BACKGROUND: Patients with functional anorectal pain (FAP) usually feel pain in the anal region, foreign body sensation, and defecation disorders. The pain may radiate to the perineum, thighs, and waist. Conventional biofeedback, local nerve block and surgical treatment have certain limitations. Thread-embedding acupuncture (TEA) is a complementary and alternative therapy, which is widely used in the clinical practice of traditional Chinese medicine to treat functional anorectal pain. This study evaluated the efficacy and safety of the catgut-embedding acupuncture in patients with FAP. METHODS: FAP patients were enrolled and randomly divided into a thread-embedding acupuncture group (n = 35) and a sham-embedding acupuncture control group (n = 36). Patients underwent treatment twice monthly for 2 months and were assessed before and after treatments for visual analogue scales (VAS) of anorectal pain, VAS of lumbar pain or soreness, VAS of abdominal distension or pain, anal incontinence index, and SF-36 quality of life. The SF-36 quality of life score included assessment of physical functioning, role-physical, bodily-pain, general health, role-emotional, social functioning, vitality, and mental health. RESULT: The total effective rate was 85.71% for the treatment group versus 8.33% of the controls after 2 months (P < .001). The patients' anal rectum VAS score was significantly higher after treatment versus pretreatment (P < .01), while the physical functioning, role-physical, bodily-pain, role-emotional, and mental health in the experimental group and the role-emotional, and mental health in the control group were all significantly improved versus pretreatment (P < .05). The anorectal VAS score, anal incontinence index, and the SF-36 scores of the physical functioning, role-physical, bodily-pain, role-emotional, and mental health were better in the treatment group compared to the control group (P < .05). Most importantly, there were no adverse reactions observed in either group during the treatment. CONCLUSION: The thread-embedding acupuncture treatment effectively and safely improved the emotional anxiety and quality of life in FAP patients.