The prediction of donor number and acceptor number of electrolyte solvent molecules based on machine learning

Electrolyte solvents have a critical impact on the design of high performance and safe batteries.Gutmann's donor number(DN) and acceptor number(AN) values are two important parameters to screen and design superior electrolyte solvents. However, it is more time-consuming and expensive to obtain DN and AN values through experimental measurements. Therefore, it is essential to develop a method to predict DN and AN values. This paper presented the prediction models for DN and AN based on molecular structure descriptors of solvents, using four machine learning algorithms such as Cat Boost(Categorical Boosting), GBRT(Gradient Boosting Regression Tree), RF(Random Forest) and RR(Ridge Regression).The results showed that the DN and AN prediction models based on Cat Boost algorithm possesses satisfactory prediction ability, with R^(2) values of the testing set are 0.860 and 0.96. Moreover, the study analyzed the molecular structure parameters that impact DN and AN. The results indicated that TDB02m(3D Topological distance based descriptors-lag 2 weighted by mass) had a significant effect on DN, while HATS1s(leverage-weighted autocorrelation of lag 1/weighted by I-state) plays an important role in AN. The work provided an efficient approach for accurately predicting DN and AN values, which is useful for screening and designing electrolyte solvents.

Effects of maternal methyl donor intake during pregnancy on ileum methylation and function in an intrauterine growth restriction pig model

Background Intrauterine growth retardation(IUGR)affects intestinal growth,morphology,and function,which leads to poor growth performance and high mortality.The present study explored whether maternal dietary methyl donor(MET)supplementation alleviates IUGR and enhances offspring’s growth performance by improving intestinal growth,function,and DNA methylation of the ileum in a porcine IUGR model.Methods Forty multiparous sows were allocated to the control or MET diet groups from mating until delivery.After farrowing,8 pairs of IUGR and normal birth weight piglets from 8 litters were selected for sampling before suckling colostrum.Results The results showed that maternal MET supplementation tended to decrease the IUGR incidence and increased the average weaning weight of piglets.Moreover,maternal MET supplementation significantly reduced the plasma concentrations of isoleucine,cysteine,urea,and total amino acids in sows and newborn pig-lets.It also increased lactase and sucrase activity in the jejunum of newborn piglets.MET addition resulted in lower ileal methionine synthase activity and increased betaine homocysteine S-methyltransferase activity in the ileum of newborn piglets.DNA methylation analysis of the ileum showed that MET supplementation increased the methyla-tion level of DNA CpG sites in the ileum of newborn piglets.Down-regulated differentially methylated genes were enriched in folic acid binding,insulin receptor signaling pathway,and endothelial cell proliferation.In contrast,up-regulated methylated genes were enriched in growth hormone receptor signaling pathway and nitric oxide biosyn-thetic process.Conclusions Maternal MET supplementation can reduce the incidence of IUGR and increase the weaning litter weight of piglets,which may be associated with better intestinal function and methylation status.

Novel donor-acceptor-donor structured small molecular hole transporting materials for planar perovskite solar cells

Novel donor-acceptor-donor structured small molecular hole transporting materials are developed through a facile route by crosslinking dithienopyrrolobenzothiadiazole and phenothiazine or triarylamine-based donor units. The strong push/pull electron capability of dithienopyrrolobenzothiadiazole/ phenothiazine and large π-conjugated dithienopyrrolobenzothiadiazole facilitate hole mobility and high conductivity. The devices using the dithienopyrrolobenzothiadiazole/phenothiazine-based hole trans-porting material achieved a power conversion efficiency of 14.2% under 1 sun illumination and improved stability under 20% relative humidity at room temperature without encapsulation. The present finding highlights the potential of dithienopyrrolobenzothiadiazole-based donor-acceptor-donor small molecular hole transporting materials for perovskite solar cells.

High donor-number and low content electrolyte additive for stabilizing zinc metal anode

The aqueous zinc ion batteries(AZIBs)are thought as promising competitors for electrochemical energy storage,though their wide application is curbed by the uncontrollable dendrite growth and gas evolution side reactions.Herein,to stabilize both zinc anodes and water molecules,we developed a modified electrolyte by adding a trace amount of N,N-diethylformanmide(DEF)into the ZnSO_(4)electrolyte for the first time in zinc ion batteries.The effectiveness of DEF is predicted by the comparison of donor number and its preferential adsorption behavior on the zinc anode is further demonstrated by several spectroscopy characterizations,electrochemical methods,and molecular dynamics simulation.The modified electrolyte with 5%v.t.DEF content can ensure a stable cycling life longer than 3400 h of Zn‖Zn symmetric cells and an ultra-reversible Zn stripping/plating process with a high coulombic efficiency of 99.7%.The Zn‖VO_(2)full cell maintains a capacity retention of 83.5%and a 104 mA h g^(-1)mass capacity after 1000cycles.This work provides insights into the role of interfacial adsorption behavior and the donor number of additive molecules in designing low-content and effective aqueous electrolytes.

Single photon emitters originating from donor-acceptor pairs

Starting from the groundbreaking work in graphene[1],the active research in two-dimensional(2D)layered materials has unveiled a number of exotic phenomena that are unique in the 2D limit.In addition to the semimetal graphene,the semiconducting transition metal dichalcogenides(TMDs)and the insulating hexagonal boron nitride(hBN)are also the main driving forces of the field.

Impact of Regular Blood Donation on Body Iron Stores at Saudi Blood Donors

Introduction: One of the most frequent observations in long-term blood donation is chronic iron deficiency, which can develop into anaemia. The majority of blood screening methods employed by blood banks do not incorporate iron-status markers, which may result in potential subclinical iron deficiency. The aim of this study was to evaluate the effects of repeated blood donation on the levels of iron in the body and to guide blood donors in preventing the depletion of iron stores. Methods: Regular blood donors were categorised into distinct groups according to the number of donations they gave, and then the correlation between these groups and their bodies’ iron levels was examined. Different parameters were employed to identify iron deficiency and iron depletion in blood donors: serum ferritin, mean corpuscular volume (MCV), mean corpuscular haemoglobin (MCH), mean corpuscular haemoglobin concentration (MCHC), total iron-binding capacity (TIBC), and serum iron. Results: The study included 300 individuals who regularly and willingly donated blood. There were no iron insufficiency cases among those donating blood for the first time (Group I). However, 15.5% of individuals who had donated once before (Group II) had ferritin levels of 15 - 30 μg/dl (ng/ml), indicating reduced iron stores. The rate increased to 18% (37 out of 206 individuals) among regular blood donors (Groups III, IV, and V). Iron deficiency (depletion) prevalence among regular blood donors in Groups III, IV, and V was 5.9% (12 out of 206) and 50.4% (100 out of 206). Donors who had donated blood most frequently had the lowest levels of haematological markers MCH, MCHC, and TIBC. Provide the p-values representing the differences between the means of MCV, MCH, iron, TIBC, and ferritin levels when comparing donor groups with the control group (Group I) based on the frequency of donations. Indicate statistically significant differences where the p-value is less than 0.0125. This significance level is adjusted based on the Bonferroni method, considering multiple independent tests. The result shows that the Iron parameter for the comparison between Group I and Group III and Group I and Group IV suggests a statistically significant difference in iron levels between these donor groups. Conclusion: The findings of this study show that a higher times of donations lads to a higher occurrence of depleted iron stores and subsequent erythropoiesis with iron deficiency by one donor from every three healthy donors. The iron and ferritin concentrations were within the normal range in group one (Control group) and reduced in the other four groups (G-2 to G-5). However, the level of haemoglobin remained within an acceptable range for blood donation. This outcome suggests that it may be necessary to reassess the criteria for accepting blood donors. The average serum ferritin levels were examined in all five groups (G-1 to G-5), both for males and females, and significant variations were seen among the groups under study. This study found that 35% of the individuals who regularly donate blood have iron-deficient anaemia (sideropenia). This suggests that it would be beneficial to test for serum ferritin at an earlier stage, ideally after three donations.

Influence of donor age on liver transplantation outcomes: A multivariate analysis and comparative study

BACKGROUND The growing disparity between the rising demand for liver transplantation(LT)and the limited availability of donor organs has prompted a greater reliance on older liver grafts.Traditionally,utilizing livers from elderly donors has been associated with outcomes inferior to those achieved with grafts from younger donors.By accounting for additional risk factors,we hypothesize that the utili-zation of older liver grafts has a relatively minor impact on both patient survival and graft viability.AIM To evaluate the impact of donor age on LT outcomes using multivariate analysis and comparing young and elderly donor groups.METHODS In the period from April 2013 to December 2018,656 adult liver transplants were performed at the University Hospital Merkur.Several multivariate Cox propor-tional hazards models were developed to independently assess the significance of donor age.Donor age was treated as a continuous variable.The approach involved univariate and multivariate analysis,including variable selection and assessment of interactions and transformations.Additionally,to exemplify the similarity of using young and old donor liver grafts,the group of 87 recipients of elderly donor liver grafts(≥75 years)was compared to a group of 124 recipients of young liver grafts(≤45 years)from the dataset.Survival rates of the two groups were estimated using the Kaplan-Meier method and the log-rank test was used to test the differences between groups.RESULTS Using multivariate Cox analysis,we found no statistical significance in the role of donor age within the constructed models.Even when retained during the entire model development,the donor age's impact on survival remained insignificant and transformations and interactions yielded no substantial effects on survival.Consistent insigni-ficance and low coefficient values suggest that donor age does not impact patient survival in our dataset.Notably,there was no statistical evidence that the five developed models did not adhere to the proportional hazards assumption.When comparing donor age groups,transplantation using elderly grafts showed similar early graft function,similar graft(P=0.92),and patient survival rates(P=0.86),and no significant difference in the incidence of postoperative complications.CONCLUSION Our center's experience indicates that donor age does not play a significant role in patient survival,with elderly livers performing comparably to younger grafts when accounting for other risk factors.

Seroprevalence of Human Immunodeficiency Virus and Hepatitis B in Blood Donors at the N’Zérékoré Regional Blood Transfusion Centre in Guinea

Blood transfusion saves lives and reduces morbidity and mortality for a large number of diseases and clinical conditions, but it is not without danger. The aim of this study was to determine the seroprevalence of HIV and hepatitis B in blood donors received at the regional Blood Transfusion Centre of N’Zérékoré (Guinea). This was a 5-year retrospective analytical study. We included records of blood donors aged 18 to 60 years admitted to the N’Zérékoré Regional Blood Transfusion Centre for blood donation from January 2016 to December 2020. We performed a descriptive analysis followed by Chi-2 or Fish-er-exact tests and the Student or Wilcoxon test, followed by multivariate logistic regression. In this study, donor age ranged from 18 - 60 years, with a pre-dominance of donors aged 25 - 34 (44.2%). Male donors were the most represented in our study (79.0% versus 21.0% female). More than half of the donors were blood group O (55.6%). We observed a seroprevalence of 3.6% for HIV, 13.4% for HBsAg and 0.2% for co-infection. In our series, age 25 - 34 (OR = 1.89 and P = 0.001) and 35 - 44 for HIV (OR = 2.01 and P = 0.001), HBsAgserostatus (OR = 3.04 and P = 0.001) and blood donation history (OR of 3.04 and P = 0.001) were factors associated with HIV positivity (P < 0.05). In our study, HIV serostatus (OR = 3.04 and P = 0.001) and blood donation history (OR = 0.01 and P = 0.001) were factors associated with HBsAgseropositivity. We reported a high prevalence of HIV and HBsAg. Sex, serological status and blood donation history were associated factors.

Perceptions of Mothers with Preterm Babies towards Donor Breast Milk at Women and Newborn Hospital,Lusaka Zambia

Breast milk offers essential nutrients crucial for the development of the preterm immune system, thus reducing the incidence of infection and mortality often associated with prematurity. In the absence of breast milk, the preferred option is donated breast milk, the best alternative for hospitalized neonates whose mothers have insufficient breast milk or are unavailable. In Zambia, donor breast milk is unavailable. Instead, the protocol recommends the administration of formula milk. However, the use of formula milk in preterm babies is associated with an increased risk of necrotizing enterocolitis and sepsis. Zambia needs to establish a donor milk bank, hence the need to understand the perception of mothers towards donated breast milk. A qualitative descriptive case study utilized 10 focus group discussions with in-depth interviews, purposively selected using a variation strategy. Data was thematically analysed. Participants demonstrated potential acceptance to donor breast milk utilization, as more nutritional compared to formula despite lack of awareness. Concerns related to safety, quality, fear of disease transmission and discomfort feeding from a different bloodline were identified as hinderance to possible utilisation. These perceptions underscore the importance of educational initiatives aimed at dispelling myths and misconceptions surrounding donor breast milk and establishing donor breast milk programs. Therefore, the study recommends educational initiatives tailored to raise awareness to mothers about donor breast milk.

Quality of Life in Living Kidney Donors Grenoble Teaching Hospital (France)

Context: Kidney transplantation is today the standard treatment for patients suffering from chronic end-stage renal failure. Living kidney donation offers many advantages for the recipient, but requires a subject without comorbidities to undergo surgery. The aim of this study was to assess the quality of life and psychosocial experience of living kidney donors after donation. Methods: This was a cross-sectional study with an analytical aim, involving living kidney donors during the period from January 2016 to April 2019 at CHUGA. (University Hospital Center of Grenoble Alpes in France). Results: Our study shows that out of 88 donors, 70 responded to our questionnaires, representing a prevalence of 80.5%. The average age of our donors was 55.6 years with a female predominance. Seven out of eight domains of the SF36 score had a good quality of life after donation and the donation did not alter their psychosocial experience. The majority of our donors expressed their pride and enthusiasm, did not regret having saved a life, and this experience was considered positive. Conclusion: Kidney donation does not have a negative impact on quality of life and psychosocial life. The majority of donors do not regret their donation. The dissemination of such results could make it possible to increase the number of kidney transplants from living donors in France, especially in our African countries where the management of ESRD remains a real public health problem.

Does the use of double hormone replacement therapy for trauma patient organ donors improve organ recovery for transplant

BACKGROUND With an ongoing demand for transplantable organs,optimization of donor management protocols,specifically in trauma populations,is important for obta-ining a high yield of viable organs per patient.Endocrine management of brain-dead potential organ donors(BPODs)is controversial,leading to heterogeneous clinical management approaches.Previous studies have shown that when levo-thyroxine was combined with other treatments,including steroids,vasopressin,and insulin,BPODs had better organ recovery and survival outcomes were increased for transplant recipients.AIM To determine if levothyroxine use in combination with steroids in BPODs increased the number of organs donated in trauma patients.METHODS A retrospective review of adult BPODs from a single level 1 trauma center over ten years was performed.Exclusion criteria included patients who were not solid organ donors,patients who were not declared brain dead(donation after circulatory death),and patients who did not receive steroids in their hospital course.Levothyroxine and steroid administration,the number of organs donated,the types of organs donated,and demographic information were recorded.Univariate analyses were performed with P<0.05 considered to be statistically significant.RESULTS A total of 88 patients met inclusion criteria,69(78%)of whom received levothyroxine and steroids(ST/LT group)vs 19(22%)receiving steroids without levothyroxine(ST group).No differences were observed between the groups for gender,race,pertinent injury factors,age,or other hormone therapies used(P>0.05).In the ST/LT group,68.1%(n=47)donated a high yield(3-5)of organ types per donor compared to 42.1%(n=8)in the ST group(P=0.038).There was no difference in the total number of organ types donated between the groups(P=0.068).CONCLUSION This study suggests that combining levothyroxine and steroid administration increases high-yield organ donation per donor in BPODs in the trauma patient population.Limitations to this study include the retrospective design and the relatively small number of organ donors who met inclusion criteria.This study is unique in that it mitigates steroid administration as a confounding variable and focuses specifically on the adjunctive use of levothyroxine.

Development of donor specific antibodies after SARS-CoV-2 vaccination:What do we know so far?

Vaccination against Coronavirus disease-19(COVID-19)was pivotal to limit spread,morbidity and mortality.Our aim is to find out whether vaccines against COVID-19 lead to an immunological response stimulating the production of de novo donor specific antibodies(DSAs)or increase in mean fluorescence intensity(MFI)of pre-existing DSAs in kidney transplant recipients(KTRs).This study involved a detailed literature search through December 2nd,2023 using PubMed as the primary database.The search strategy incorporated a combination of relevant Medical Subject Headings terms and keywords:"COVID-19","SARS-CoV-2 Vaccination","Kidney,Renal Transplant",and"Donor specific antibodies".The results from related studies were collated and analyzed.A total of 6 studies were identified,encompassing 460 KTRs vaccinated against COVID-19.Immunological responses were detected in 8 KTRs of which 5 had increased MFIs,1 had de novo DSA,and 2 were categorized as either having de novo DSA or increased MFI.There were 48 KTRs with pre-existing DSAs prior to vaccination,but one study(Massa et al)did not report whether pre-existing DSAs were associated with post vaccination outcomes.Of the remaining 5 studies,35 KTRs with pre-existing DSAs were identified of which 7 KTRs(20%)developed de novo DSAs or increased MFIs.Overall,no immunological response was detected in 452(98.3%)KTRs.Our study affirms prior reports that COVID-19 vaccination is safe for KTRs,especially if there are no pre-existing DSAs.However,if KTRs have pre-existing DSAs,then an increased immunological risk may be present.These findings need to be taken cautiously as they are based on a limited number of patients so further studies are still needed for confirmation.

Expanding the liver donor pool worldwide with hepatitis C infected livers, is it the time?

Liver transplantation(LT)provides a life-saving option for cirrhotic patients with complications and hepatocellular carcinoma.Despite the increasing number of liver transplants performed each year,the number of LT candidates on the waitlist remains unchanged due to an imbalance between donor organ supply and the demand which increases the waitlist time and mortality.Living donor liver transplant had a great role in increasing the donor pool and shortened waitlist time for LT candidates.Nevertheless,further strategies can be implemented to increase the pool of potential donors in deceased donor LT,such as reducing the rate of organ discards.Utilizing hepatitis C virus(HCV)seropositive liver grafts is one of the expanded donor organ criteria.A yearly increase of hundreds of transplants is anticipated as a result of maximizing the utilization of HCV-positive organs for HCV-negative recipients.Direct-acting antiviral therapy's efficacy has revolutionized the treatment of HCV infection and the use of HCV-seropositive donors in transplantation.The American Society of Transplantation advises against performing transplants from HCV-infected liver donors(D+)into HCV-negative recipient(R-)unless under Institutional Review Board-approved study rules and with full informed consent of the knowledge gaps associated with such transplants.Proper selection of patients to be transplanted with HCV-infected grafts and confirming their access to direct-acting antivirals if needed is im-portant.National and international consensuses are needed to regulate this process to ensure the maximum benefit and the least adverse events.

Synthesis and Cation-Mediated Electron Transfer in Fluorescence Quenching of Donor-Acceptor Podands

Reduced rate constants of photoinduced electron transfer in intramolecular fluorescence quenching of donor-acceptor podands induced by cation-complexation are observed in the highly exothermic reactions.

Donor‐acceptor carbon nitride with electron‐withdrawing chlorine group to promote exciton dissociation

Carbon nitride(C_(3)N_(4))is promising for photocatalytic hydrogen production,but photogenerated electrons and holes in C_(3)N_(4)usually tend to exist as excitons due to intrinsic Coulomb interactions making its photocatalytic activity unsatisfactory.Herein,a well‐designed intramolecular C_(3)N_(4)‐based donor‐acceptor(D‐A)photocatalytic system was constructed to promote exciton dissociation.Due to its good chemical compatibility with melamine and appropriate sublimation property,2‐amino‐4,6‐dichloropyrimidine unit was chosen as the monomer to react with melamine to construct intramolecular D‐A system(CNCl_(x)).The hydrogen evolution rate of CNCl_(0.15)is 15.3 times higher than that of bulk C_(3)N_(4)under visible light irradiation,with apparent quantum efficiency of 13.6%at 420 nm.The enhanced activity is attributed to introduced electron‐withdrawing−Cl group as terminal group in the resulted CNCl_(x) samples,which can build internal electric field to promote the exciton dissociation into free electron and hole.In addition,lower work function value of CNCl_(x) samples indicates that internal electric field can help free electrons and holes transfer to the surface of CNCl_(x) samples for photocatalytic reaction.

DFT and TD-DFT Calculations of Orbital Energies and Photovoltaic Properties of Small Molecule Donor and Acceptor Materials Used in Organic Solar Cells

DFT and TD-DFT calculations of HOMO and LUMO energies and photovoltaic properties are carried out on four selected pentathiophene donor and one IDIC-4F acceptor molecules using B3LYP and PBE0 functionals for the ground state energy calculations and CAM-B3LYP functional for the excited state calculations.The discrepancy between the calculated and experimental energies is reduced by correlating them with a linear fit.The fitted energies of HOMO and LUMO are used to calculate the Voc of an OSC based on these donors and acceptor blend and compared with experimental values.Using the Scharber model the calculated PCE of the donor-acceptor molecules agree with the experiment.It has been found that fluorine substitution can be used to improve charge transport by reducing the electron and hole reorganization energies of the molecules.It is also found that the introduction of fluorine onto the donor pentathiophene unit of the donor molecule results in a change of polarity of the distributed charges in the molecule due to the high electronegativity of the fluorine atom.The quantum chemical potential(μ),chemical hardness(η)and electronegativity(χ),and electrostatic potential maps(EPMs)are also calculated to identify different charge distribution regions in all five molecules.

Unsymmetrical donor—acceptor—donor—acceptor type indoline based organic semiconductors with benzothiadiazole cores for solution-processed bulk heterojunction solar cells

Bulk heterojunction(BHJ) solar cells based on small molecules have attracted potential attention due to their promise of conveniently defined structures, high absorption coefficients, solution process-ability and easy fabrication. Three D—A—D—A type organic semiconductors(WS-31,WS-32 and WS-52) are synthesized, based on the indoline donor and benzotriazole auxiliary acceptor core, along with either bare thiophene or rigid cyclopentadithiophene as π bridge, rhodanine or carbonocyanidate as end-group. Their HOMO orbitals are delocalized throughout the whole molecules. Whereas the LUMOs are mainly localized on the acceptor part of structure, which reach up to benzothiadiazole, but no distribution on indoline donor. The first excitations for WS-31 and WS-32 are mainly originated by electron transition from HOMO to LUMO level, while for WS-52, partly related to transition between HOMO and LUMO+1 level. The small organic molecules are applied as donor components in bulk heterojunction(BHJ) organic solar cells, using PC_(61)BM as acceptor material to check their photovoltaic performances. The BHJ solar cells based on blended layer of WS-31:PC_(61)BM and WS-32:PC_(61)BM processed with chloroform show overall photoelectric conversion efficiency(PCE) of 0.56% and 1.02%, respectively. WS-32 based BHJ solar cells show a higher current density originated by its relatively larger driving force of photo-induced carrier in photo-active layer to LUMO of PC_(61)BM.

High Responsivity Organic Ultraviolet Photodetector Based on NPB Donor and C60 Acceptor

We report fabrication and characterization of organic heterojunction UV detectors based on N,N＇-bis（naphthalen- 1-y1）-N,N＇-bis （phenyl） benzidine （NPB） and fullerene C60. The effects of different thicknesses of NPB and C60 layers are studied and compared. Notably, the optimal thicknesses of electron acceptor C60 and electron donor NPB are 40 nm and 80 nm, respectively. The J V characteristic curves of the device demonstrate a three-order- of-magnitude difference when illuminated under a 350nm UV light and in the dark at -0.5 V. The device exhibits high sensitivity in the region of 320-380nm with the peak located around 35Onm. Especially, it shows excellent photo-response characteristic with a responsivity as high as 315 mA/W under the illumination of 192μW.cm 2 350nm UV light at -5 V. These results indicate that the NPB/C60 heterojunction structure device might be used as low-cost low-voltage UV photodetectors.

Lithium Salt of NH_2-substituted Graphene Nanoribbon with Twofold Donor-acceptor Framework: Large Nonlinear Optical Property

Based on graphene, a new class of second-order nonlinear optical（NLO） material, the lithium salt of NH2-substituted graphene nanoribbon with the twofold donor（D）/acceptor（A） mode, was reported. Eight stable 2Li-2NH2-GNR lithium salts, especially cis lithium salts, display considerably large β0 values. The combination of NH2-substituting and cis Li-doping makes β0 greatly increased from 0（GNR） to 1.2×105―2.9×105 a.u.（cis-2Li- 2NH2-GNRs）. Our largest β0 value（2.9×105 a.u.） for cis-2Li-1,3-2NH2-AGNR is comparable to the record value of 1.7×105 a.u. for a long donor-acceptor polyene.