Molecular dynamics (MD) study to predict performances of a novel hexanitrohexaazaisowurtzitane/1,4-dinitroimidazole (CL-20/1,4-DNI) energetic cocrystal under different temperatures.

CONTEXT: To estimate the influence of temperature on properties of 2,4,6,8,10,12-hexanitro- 2,4,6,8,10,12-hexaazaisowurtzitane/1,4-dinitroimidazole (CL-20/1,4-DNI) cocrystal explosive, the supercell crystal of CL-20/1,4-DNI cocrystal model was established. The mechanical properties, sensitivity, and stability of cocrystal model under different temperatures (T = 225 K, 250 K, 275 K, 300 K, 325 K, 350 K) were predicted. Results show that mechanical parameters, including bulk modulus, tensile modulus and shear modulus are the lowest when temperature is 300 K, while Cauchy pressure is the highest, indicating that CL-20/1,4-DNI cocrystal model has better mechanical properties at 300 K. Cohesive energy density (CED) and its components energies decrease monotonically with the increase of temperature, illustrating that the CL-20 and 1,4-DNI molecules are activated and the safety of cocrystal explosive is worsened with the increase of temperature. Cocrystal model has relatively higher binding energy when the temperature is 300 K, implying that the CL-20/1,4-DNI cocrystal explosive is more stable under this condition. METHODS: The CL-20/1,4-DNI cocrystal model was optimized and the properties were predicted through molecular dynamics (MD) method. The MD simulation was performed with COMPASS force field and the ensemble was set as NPT, external pressure was set as 0.0001 GPa.

Ultrasmall Ru nanoparticles-decorated nickel/nickel oxide three phase heterojunctions to boost alkaline hydrogen evolution.

The rational design and optimization of heterogeneous interface for low loading noble metal HER eletrocatalysts to facilitate the upscaling of alkaline water/seawater electrolysis is highly challenging. Herein, we present a facile deep corrosion strategy induced by NaBH4 to precisely construct an ultrasmall Ru nanoparticle-decorated Ni/NiO hybrid (r-Ru-Ni/NiO) with highly dispersed triple-phase heterostructures. Remarkably, it exhibits superior activity with only 53 mV and 70 mV at 100 mA cm-2 for hydrogen evolution reaction (HER) in alkaline water and seawater, respectively, surpassing the performance of Pt/C (109.7 mV, 100 mA cm-2, 1 M KOH). It is attributed to collaborative optimization of electroactive interfaces between well-distributed ultrasmall Ru nanoparticles and Ni/NiO hybrid. Moreover, the assembled r-Ru-Ni/NiO system just require 2.03 V at 1000 mA cm-2 in anion exchange membrane (AEM) electrolyzer, outperforming a RuO2/NF || Pt/C system, while exhibiting outstanding stability at high current densities. This study offers a logical design for accurate construction of interfacial engineering, showing promise for large-scale hydrogen production via electrochemical water splitting.

Risk factors for myocardial injury during living donor liver transplantation in pediatric patients with biliary atresia.

BACKGROUND: Cold ischemia-reperfusion of the liver is an inevitable occurrence in liver transplantation that may also cause damage to the heart. Perioperative myocardial injury during liver transplantation can increase the incidence of postoperative mortality, but there is little research on the incidence of myocardial injury in children who undergo living donor liver transplantation (LDLT). Therefore, this study mainly explores the independent risk factors for myocardial injury in children who undergo LDLT. AIM: To analyze the data of children who underwent LDLT to determine the risk factors for intraoperative myocardial injury. METHODS: We retrospectively analyzed the inpatient records of pediatric patients who underwent LDLT in Tianjin First Central Hospital from January 1, 2020, to January 31, 2022. Recipient-related data and donor-related data were collected. The patients were divided into a myocardial injury group and a nonmyocardial injury group according to the value of the serum cardiac troponin I at the end of surgery for analysis. Univariate analysis and multivariate logistic regression were used to evaluate the risk factors for myocardial injury during LDLT in pediatric patients. RESULTS: A total of 302 patients met the inclusion criteria. The myocardial injury group had 142 individuals (47%), and the nonmyocardial injury group included 160 patients (53%). Age, height, and weight were significantly lower in the myocardial injury group (P < 0.001). The pediatric end-stage liver disease (PELD) score, total bilirubin, and international standardized ratio were significantly higher in the myocardial injury group (P < 0.001). The mean arterial pressure, lactate, hemoglobin before reperfusion, duration of the anhepatic phase, cold ischemic time, incidence of postreperfusion syndrome (PRS), and fresh frozen plasma transfusion were significantly different between the two groups (P < 0.05). The postoperative intensive care unit stay and peak total bilirubin values in the first 5 d after LDLT were significantly higher in the myocardial injury group (P < 0.05). The pediatric patients with biliary atresia in the nonmyocardial injury group who underwent LDLT had a considerably higher one-year survival rate than those in the myocardial injury group (P = 0.015). Multivariate logistic regression revealed the following independent risk factors for myocardial injury: a high PELD score [odds ratio (OR) = 1.065, 95% confidence interval (CI): 1.013-1.121; P = 0.014], a long duration of the anhepatic phase (OR = 1.021, 95%CI: 1.003-1.040; P = 0.025), and the occurrence of intraoperative PRS (OR = 1.966, 95%CI: 1.111-3.480; P = 0.020). CONCLUSION: A high PELD score, a long anhepatic phase duration, and the occurrence of intraoperative PRS were independent risk factors for myocardial injury during LDLT in pediatric patients with biliary atresia.

Theoretical Prediction on Properties of 3,4-Bisnitrofurazanfuroxan (DNTF) Crystal and its Polymer Bonded Explosives (PBXs) Through Molecular Dynamics (MD) Simulation.

CONTEXT: 3,4-Bisnitrofurazanfuroxan (DNTF) is a typical high energy density compound (HEDC), it has high crystal density and detonation parameters, but also high mechanical sensitivity. To decrease its mechanical sensitivity, the DNTF based polymer bonded explosives (PBXs) was designed. The pure DNTF crystal and PBXs models were established. The stability, sensitivity, detonation performance and mechanical properties of DNTF crystal and PBXs models were predicted. Results show that PBXs models containing fluorine rubber (F2311) and fluorine resin (F2314) have higher binding energy, meaning that DNTF/F2311 and DNTF/F2314 is relatively more stable. PBXs models have higher value of cohesive energy density (CED) than pure DNTF crystal, DNTF/F2311 and DNTF/F2314 have the highest value of CED, implying that the sensitivity of PBXs is effectively decreased, DNTF/F2311 and DNTF/F2314 is more insensitive. PBXs have lower crystal density and detonation parameters than DNTF, the energy density is declined, DNTF/F2314 has higher energetic performance than other PBXs. Compared with pure DNTF crystal, engineering moduli (tensile modulus, shear modulus, bulk modulus) of PBXs models are obviously decreased, but Cauchy pressure is increased, implying that the mechanical properties of PBXs is superior to pure DNTF component, the PBXs containing F2311 or F2314 have more preferable mechanical properties. Consequently, DNTF/F2311 and DNTF/F2314 have the best comprehensive properties and is more attractive among the designed PBXs, indicating that F2311 and F2314 are more advantageous and promising in ameliorating properties of DNTF. METHODS: The properties of DNTF crystal and PBXs models were predicted through molecular dynamics (MD) method under Materials Studio 7.0 package. The MD simulation was performed with isothermal-constant volume (NVT) ensemble, and the force field was chosen as COMPASS force field. The temperature was set as 295 K, the time step was 1 fs and the total MD simulation time was 2 ns.

Dynamically Stabilized Electronic Regulation and Electrochemical Reconstruction in Co and S Atomic Pair Doped Fe3 O4 for Water Oxidation.

The electronic regulation and surface reconstruction of earth-abundant electrocatalysts are essential to efficient oxygen evolution reaction (OER). Here, an inverse-spinel Co,S atomic pair codoped Fe3 O4 grown on iron foam (Co,S-Fe3 O4 /IF) is fabricated as a cost-effective electrocatalyst for OER. This strategy of Co and S atomic pair directional codoping features accelerates surface reconstruction and dynamically stabilizes electronic regulation. CoS atomic pairs doped in the Fe3 O4 crystal favor controllable surface reconstruction via sulfur leaching, forming oxygen vacancies and Co doping on the surface of reconstructed FeOOH (Co-FeOOH-Ov /IF). Before and after surface reconstruction via in situ electrochemical process, the Fe sites with octahedral field dynamically maintains an appropriate electronic structure for OER intermediates, thus exhibiting consistently excellent OER performance. The electrochemically tuned Fe-based electrodes exhibit a low overpotential of 349 mV at a current density of 1000 mA cm-2 , a slight Tafel slope of 43.3 mV dec-1 , and exceptional long-term electrolysis stability of 200 h in an alkaline medium. Density functional theory calculations illustrate the electronic regulation of Fe sites, changes in Gibbs free energies, and the breaking of the restrictive scaling relation between OER intermediates. This work provides a promising directional codoping strategy for developing precatalysts for large-scale water-splitting systems.

The self-medication behaviors of residents and the factors related to the consideration of drug efficacy and safety-A cross-sectional study in China.

Background: Over-the-counter (OTC) drugs facilitates residents self-medication. However, inappropriate self-medications have become a serious problem in China and even all over the world. Objectives: To make an investigation on the current status of Chinese residents' self-medication behaviors and important considerations, and to explore the factors related to the considerations of drug efficacy and safety. Design: A quantitative, cross-sectional study. Methods: Multi-stage sampling was used to conduct a cross-sectional investigation in China 22 provinces, 5 autonomous regions and 4 municipalities directly under the Central Government. State that an interviewer-administrated questionnaire, was used for data collection. The questionnaire that was used in the investigation included demographic sociological characteristics, health literacy scale-short form (HLS-SF), the 10-item Big Five Inventory (BFI-10), the EuroQol-5D visual analogue scale (EQ-5D VAS), self-medication status and important considerations when self-medicating. Descriptive statistics were performed, and the Chi-square test was used for univariate analysis. Log-binomial regression was used for multivariate analysis on whether residents regard drug efficacy or safety as an important consideration. Results: 9256 respondents were included in the data analysis. The self-medication rate of Chinese adults was as high as 99.1%. Paracetamol and other analgesics were the most common types of OTC medication that respondents purchased, followed by vitamins/minerals. Medical staff recommendations, drug safety and efficacy were the top three important considerations. The residents in the east, central and western regions who consider safety is 63.5%, 61.5%, and 66.8% respectively. The proportion of curative effect was 60.2%, 55.7%, and 61.4% respectively. Log-binomial regression showed that western respondents, retired people, those who mainly used ways including basic medical insurance for employees, commercial medical insurance, free medical treatment to cover their medical cost, respondents with high neuroticism, high health literacy were more likely to consider drug safety as an important factor (p < 0.05). Eastern respondents, employed, main way of medical expenses borne was Out-of-pocket Payment, those with chronic disease were more likely to consider drug efficacy as an important factor (p < 0.05). Female, respondents with high levels of agreeableness, conscientiousness, openness, and self-rated health status were more likely to regard both drug safety and efficacy as important considerations (p < 0.05). Conclusion: Self-medication is practiced by most Chinese adults. Whether Chinese adults take drug efficacy or safety as an important consideration is related to their demographic and sociological characteristics, Big Five personality characteristics, health literacy and self-assessed health status. There is a need to strengthen the management of OTC drugs and public education about self-medication.

Designing and property prediction of a novel three-component CL-20/HMX/TNAD energetic cocrystal explosive by MD method.

CONTEXT: Cocrystallization technology can effectively regulate crystal structure, alter packing mode, and improve physicochemical performances of energetic materials at molecule level. CL-20/HMX cocrystal explosive has high energy density than HMX, but it also exhibits high mechanical sensitivity. To decrease the sensitivity and improve the properties of CL-20/HMX energetic cocrystal, the three-component energetic cocrystal CL-20/HMX/TNAD was designed. The properties of CL-20, CL-20/HMX, and CL-20/HMX/TNAD cocrystal models were predicted. The results show that CL-20/HMX/TNAD cocrystal models have better mechanical properties than CL-20/HMX cocrystal model, implying that the mechanical properties can be effectively improved. The binding energy of CL-20/HMX/TNAD cocrystal models is higher than CL-20/HMX cocrystal model, indicating that the three-component energetic cocrystal is more stable, and the cocrystal model with the ratio 3:4:1 is predicted to be the most stable phase. CL-20/HMX/TNAD cocrystal models have higher value of trigger bond energy than pure CL-20 and CL-20/HMX cocrystal models, meaning that the three-component energetic cocrystal is more insensitive. The crystal density and detonation parameters of CL-20/HMX and CL-20/HMX/TNAD cocrystal models are lower than CL-20, illustrating that the energy density is declined. The CL-20/HMX/TNAD cocrystal has higher energy density than RDX and can be regarded as a potential high energy explosive. METHODS: This paper was performed with molecular dynamics (MD) method with the software of Materials Studio 7.0 under COMPASS force field. The MD simulation was performed under isothermal-isobaric (NPT) ensemble, the temperature and pressure was 295 K and 0.0001 GPa, respectively.

Theoretical research on performances of CL-20/HMX cocrystal explosive and its based polymer bonded explosives (PBXs) by molecular dynamics method.

In this article, the CL-20/HMX cocrystal model was established and its based polymer bonded explosives (PBXs) were designed. The static performances, including mechanical properties, stability and detonation performance of CL-20/HMX cocrystal model and PBXs models, were predicted by molecular dynamics (MD) method. The mechanical parameters, binding energy, and detonation parameters of PBXs models were calculated and compared with that of pure CL-20/HMX cocrystal model. The influence of polymer binders on performances of CL-20/HMX cocrystal explosive was evaluated. Results show that the polymer binders make the engineering moduli (tensile modulus, shear modulus, and bulk modulus) of PBXs declined and Cauchy pressure increased, meaning that the polymer binder can obviously improve mechanical properties of CL-20/HMX cocrystal explosive, and the PBXs model with fluorine rubber (F2311) has the best mechanical properties. In different PBXs models, the binding energy between CL-20, HMX molecules and F2311 is higher than other polymer binders, indicating that the CL-20/HMX/F2311 model is more stable. The PBXs models have lower value of crystal density and detonation parameters compared with pure CL-20/HMX cocrystal and the energetic performance of PBXs is weakened. The PBXs model with fluorine resin (F2314) has the highest energetic performance and it is higher than pure HMX. Therefore, the CL-20/HMX/F2311 and CL-20/HMX/F2314 models have more favorable comprehensive properties, proving that F2311 and F2314 are more preferable and promising to design CL-20/HMX cocrystal based PBXs.

Effective treatment of high-voltage pulsed radiofrequency combined with oxygen-ozone injection in acute zoster neuralgia.

INTRODUCTION: Postherpetic neuralgia (PHN) is the most common and severe complication of acute herpes zoster. Early treatment of herpes zoster neuralgia is of great significance to reduce the incidence of PHN. This retrospective study evaluated the efficacy and safety of the combination of high-voltage pulsed radiofrequency (PRF) and oxygen-ozone(O2-O3) injection in patients with acute zoster neuralgia (AZN) who failed to respond to conservative treatment. METHODS: One-hundred patients diagnosed with AZN were classified into two groups (high-voltage PRF group [HP group, n = 50] and high-voltage PRF combined with O2-O3 injection group [HPO group, n = 50]) based on different treatment methods. Therapeutic effectiveness was assessed using a numerical rating scale (NRS) and the Pittsburgh Sleep Quality Index (PSQI). The dosages of gabapentin and tramadol (mg/d) before treatment and after 1 week and 1, 3, and 6 months of treatment were measured. The incidence of clinically meaningful PHN after treatment was also recorded. RESULTS: Pain intensity and sleep quality in both groups at all time points improved after treatment compared to before treatment (P < 0.05). After 1 week and 1 month of treatment, NRS and PSQI scores in both groups decreased, but the differences were not statistically significant (P > 0.05). NRS, PSQI scores, and the dosages of gabapentin and tramadol decreased more significantly in the HPO group than those in the HP group after 3 months (P < 0.05). The incidence of PHN was significantly lower in the HPO group than in the HP group (P < 0.05). There were no significant differences in adverse events between the groups. CONCLUSIONS: High-voltage PRF is a safe and effective method for treating AZN. The combination of high-voltage PRF and O2-O3 injection is superior to high-voltage PRF alone for treating late-stage AZN. This approach could be recommended as an alternative treatment for patients with refractory AZN and could significantly reduce the risk of PHN.

Effect of cardiac output - guided hemodynamic management on acute lung injury in pediatric living donor liver transplantation.

BACKGROUND: Acute lung injury (ALI) after liver transplantation (LT) may lead to acute respiratory distress syndrome, which is associated with adverse postoperative outcomes, such as prolonged hospital stay, high morbidity, and mortality. Therefore, it is vital to maintain hemodynamic stability and optimize fluid management. However, few studies have reported cardiac output-guided (CO-G) management in pediatric LT. AIM: To investigate the effect of CO-G hemodynamic management on early postoperative ALI and hemodynamic stability during pediatric living donor LT. METHODS: A total of 130 pediatric patients scheduled for elective living donor LT were enrolled as study participants and were assigned to the control group (65 cases) and CO-G group (65 cases). In the CO-G group, CO was considered the target for hemodynamic management. In the control group, hemodynamic management was based on usual perioperative care guided by central venous pressure, continuous invasive arterial pressure, urinary volume, etc. The primary outcome was early postoperative ALI. Secondary outcomes included other early postoperative pulmonary complications, readmission to the intense care unit (ICU) for pulmonary complications, ICU stay, hospital stay, and in-hospital mortality. RESULTS: The incidence of early postoperative ALI was 27.7% in the CO-G group, which was significantly lower than that in the control group (44.6%) (P < 0.05). During the surgery, the incidence of postreperfusion syndrome was lower in the CO-G group (P < 0.05). The level of intraoperative positive fluid transfusions was lower and the rate of dobutamine use before portal vein opening was higher, while the usage and dosage of epinephrine during portal vein opening and vasoactive inotropic score after portal vein opening were lower in the CO-G group (P < 0.05). Compared to the control group, serum inflammatory factors (interleukin-6 and tumor necrosis factor-α), cardiac troponin I, and N-terminal pro-brain natriuretic peptide were lower in the CO-G group after the operation (P < 0.05). CONCLUSION: CO-G hemodynamic management in pediatric living-donor LT decreases the incidence of early postoperative ALI due to hemodynamic stability through optimized fluid management and appropriate administration of vasopressors and inotropes.

Comparison of Femoral Nerve Block and Fascia Iliaca Block for Proximal Femoral Fracture in the Elderly Patient: A Meta-analysis.

Introduction: Pain management modalities after proximal femoral fracture are variable and have been studied extensively. Regional anesthesia, specifically femoral nerve (FNB) and fascia iliaca compartment blocks (FICB), can be used to provide analgesia preoperatively. Methods: Systematic searches of all related literature were conducted in the Medline, Embase, and Cochrane Central Register of Controlled Trials databases. Randomized controlled trials (RCTs) of proximal femoral fractures were included. The pain scores at different time points, opioid requirement in 24 h, mean arterial pressure, time for spinal anesthesia, patient satisfaction, and incidence of side effects between the 2 groups were extracted throughout the study. Results: Fifteen RCTs including 1240 patients met the inclusion criteria. The present meta-analysis indicated that compared with FNB, FICB could decrease the visual analog scale (VAS) scores at 4 h after surgery (P < .05). The incidence of side effects (nausea, vomiting, and sedation) was lower in the FNB group (P < .05). Compared to the FICB, no significant difference was found at any other observed time point. Additionally, no difference was found in opioid requirement at 24 h, mean arterial pressure, time for spinal anesthesia, or patient satisfaction (P > .05). Conclusions: FICB demonstrates a reduction in VAS score at 4 while FNB decreases the risk of several adverse events. More high-quality RCTs are necessary for proper comparison of the efficacy and safety of FNB and FICB.

Is Femoral Nerve Block Superior to Fascia Iliac Block in Hip Surgery? Meta-Analysis of Randomized Controlled Trials.

Background: Femoral nerve block (FNB) and fascia iliac compartment block (FICB) are alternative methods of pain relief during hip surgery. Nevertheless, the effectiveness and safety of FNB compared with FICB are yet to be fully determined. Methods: Electronic databases were systematically searched. Only randomized controlled trials (RCTs) on hip surgery were included. Postoperatively, the pain scores at different time points, narcotic requirements in 24 h, mean arterial pressure, spinal anesthesia (SA) time, patient satisfaction, and adverse effect rates between the two groups were extracted throughout the study. Results: Fourteen RCTs including 1179 patients were included. Compared to the FICB, FNB decreased the VAS scores postoperatively at 24 h at rest (P < 0.05) and the incidence rate of some side effects (nausea, vomiting, and sedation) (P < 0.05). However, compared to the FICB, no significant difference was found in the FNB regarding the VAS scores postoperatively at any of the other time points (2 min, 20 min, 2 h, 24 h at movement, 48 h at rest, and 48 h at movement). Patients in both groups had similar narcotic needs after 24 h, mean arterial pressure, SA time, and patient satisfaction (P > 0.05). Conclusions: FNB has more advantages in reducing VAS scores postoperatively at 24 h at rest and the odds of some adverse effects. A better quality RCT is needed to properly compare FNB with FICB.

CL-20/TNT decomposition under shock: cocrystalline versus amorphous.

The cocrystallization strategy is considered to be an effective means to adjust the properties of explosives. Nevertheless, the underlying mechanism of the effect of the special cocrystal structure on the decomposition process is not clear enough. The present work compares the response processes of a CL-20/TNT cocrystal structure and an amorphous structure under shock waves with different velocities. The thermodynamic evolution, reactant decay, product formation, main initial reactions and cluster evolution are analyzed. As a result, we find that the amorphous structure is easier to compress than the cocrystal structure, achieving higher stress and temperature. These thermodynamic parameters have a strong correlation. For the amorphous structure, the chemical reaction of the system is more intense, the reactants decay faster, the products are more abundant, and the intermediate products can complete the transformation to stable products earlier. Furthermore, NO2 is the most important intermediate product, and its quantitative change can directly reflect the reaction process. The amorphous structure is more prone to decomposition reaction, and the cocrystal structure is more prone to polymerization reaction. The cluster size in the amorphous structure is smaller and more conducive to decomposition.

Theoretical investigations on stability, sensitivity, energetic performance, and mechanical properties of CL-20/TNAD cocrystal explosive by molecular dynamics method.

The crystal models of trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin (TNAD), hexanitrohexaazaisowurtzitane (CL-20), and CL-20/TNAD cocrystal explosive with different component ratios were established. Molecular dynamics (MD) method was applied to predict the stability, sensitivity, energetic properties, and mechanical properties. The effect of component ratio on properties of CL-20/TNAD cocrystal explosive was investigated and estimated. Results show that the cocrystal model with component ratio in 1:1 exhibits the highest binding energy and it is more stable. In CL-20/TNAD cocrystal explosive, the interaction energy of trigger bond is increased by 0.8 ~ 15.0 kJ/mol, implying that the mechanical sensitivity of CL-20/TNAD cocrystal explosive is lower than CL-20 and the safety is effectively improved. Compared with raw CL-20, the crystal density of cocrystal explosive is declined by 0.014 ~ 0.193 g/cm3, detonation velocity is declined by 39 ~ 755 m/s, and detonation pressure is declined by 0.95 ~ 11.40 GPa; namely the energy density of CL-20/TNAD cocrystal explosive is lower than CL-20. The cocrystal explosives with component ratio in 10:1 ~ 1:1 still exhibit desirable detonation performance and can be regarded as high energy density explosives. The values of tensile modulus, shear modulus, and bulk modulus of CL-20/TNAD cocrystal explosive are decreased by 0.448 ~ 10.285 GPa, 0.195 ~ 4.189 GPa, and 0.194 ~ 6.292 GPa, respectively, Cauchy pressure is increased by 0.990 ~ 5.704 GPa, meaning that the rigidity, fracture strength, and hardness of cocrystal explosive are declined, while the plastic property and ductility are increased and the mechanical properties are improved. The cocrystal model with component ratio in 1:1 has the best mechanical properties. Consequently, the CL-20/TNAD cocrystal explosive with component ratio in 1:1 is more stable and insensitive; it also has high energy density and the best mechanical properties and may be an attractive candidate for high energy explosives.

Heat Modulation on Target Thermal Bath via Coherent Auxiliary Bath.

We study a scheme of thermal management where a three-qubit system assisted with a coherent auxiliary bath (CAB) is employed to implement heat management on a target thermal bath (TTB). We consider the CAB/TTB being ensemble of coherent/thermal two-level atoms (TLAs), and within the framework of collision model investigate the characteristics of steady heat current (also called target heat current (THC)) between the system and the TTB. It demonstrates that with the help of the quantum coherence of ancillae the magnitude and direction of heat current can be controlled only by adjusting the coupling strength of system-CAB. Meanwhile, we also show that the influences of quantum coherence of ancillae on the heat current strongly depend on the coupling strength of system-CAB, and the THC becomes positively/negatively correlated with the coherence magnitude of ancillae when the coupling strength below/over some critical value. Besides, the system with the CAB could serve as a multifunctional device integrating the thermal functions of heat amplifier, suppressor, switcher and refrigerator, while with thermal auxiliary bath it can only work as a thermal suppressor. Our work provides a new perspective for the design of multifunctional thermal device utilizing the resource of quantum coherence from the CAB.

Fe(Co)OOH Dynamically Stable Interface Based on Self-Sacrificial Reconstruction for Long-Term Electrochemical Water Oxidation.

FeOOH on the real catalytic interface for the oxygen evolution reaction (OER) is chemically unstable to dissolve in alkaline media. Herein, based on the perspective of the dynamically stable interface, we purposely design the well-dispersed nanorod arrays of CoMoO4 as a host on activated iron foam (IF) to realize the optimal redeposition of FeOOH, constructing a self-sacrificial template rich in the FeOOH surface. Notably, at long-time oxidation potential, the precatalyst FeOOH-CoMoO4 can realize MoO42- dissolution and redeposition of Co oxyhydroxides on FeOOH host simultaneously, constructing a dynamically stable Fe(Co)OOH interface. The introduction of CoOOH improves conductivity and provides synergistic effect with FeOOH to lower the energy barrier for OER and maintain long-time stability, eventually exhibiting a low overpotential of 298 mV to reach the current density of 100 mA cm-2 and high stability over 60 h. This work demonstrates the feasibility of manipulating metal dissolution-redeposition process for a dynamically stable interface.

Anisotropic response of the co-crystal of CL-20/TNT under shock loading: molecular dynamics simulation.

Using the molecular dynamics method based on the ReaxFF force field and combining it with the multi-scale shock technique, the physical and chemical change processes of CL-20/TNT co-crystals under shock loading were studied. Shock waves with velocities of 7, 8, 9 km s-1 were applied to CL-20/TNT co-crystals along the X, Y, and Z directions. The anisotropy brought by the co-crystal structure was analyzed. The results show that the temperature, stress, volume compressibility, decomposition rate, products, and the cluster of CL-20/TNT are strongly related to the direction of shock waves. With the same velocity, the shock wave along the Y direction can make the system more compressed, to obtain higher temperature and greater stress. When the velocities of shock waves are 7 km s-1 and 8 km s-1, systems with a higher degree of compression have a higher degree of chemical reaction, the reactants decompose faster, and richer products are generated. When the shock wave velocity is 9 km s-1, the chemical reactions are more intense, and the differences between reactants and products due to anisotropy are small. The amounts, compositions, sizes, and mass ratios of the cluster are strongly anisotropic due to the special layered structure of the energetic co-crystal, and the evolutionary processes are closely related to the chemical reaction process. The research in this paper can provide certain support for the understanding of the shock response process of energetic co-crystals.

Effect of Astragaloside Ⅳ Combined with Notoginseng Total Saponins on Angiogenesis After Transplantation of BMSCs in Rats with Cerebral Ischemia / 中国实验方剂学杂志

Objective:To investigate the effect of astragaloside Ⅳ（AST Ⅳ）and Notoginseng total saponins （NTS） combined with bone marrow mesenchymal stem cell （BMSC） transplantation on neural repair and angiogenesis in rats with cerebral ischemia. Method:The rats were randomly divided into a sham operation group， a model group， low- and high-dose AST Ⅳ + NTS groups， a BMSC infusion group， and low- and high-dose BMSC infusion+AST Ⅳ （10 and 20 mg·kg^-1） + NTS group （25， 50 mg·kg^-1）. BMSCs were isolated and purified by whole bone marrow adherent culture. The positive expression of surface markers of BMSCs （CD29， CD90， CD34， and CD45） was detected by flow cytometry. The focal cerebral ischemia model was established by middle cerebral artery occlusion （MCAO）. The PKH26-labeled BMSCs were injected into the tail vein of rats in the BMSC infusion group， once a day. The rats in the combination groups received BMSC injection once a day and intragastric administration of drugs twice a day. Other groups were administered twice a day by gavage. The sham operation group and the model group received the same amount of normal saline. Symptoms and signs of neurological deficits were assessed by the Longa method and the cerebral infarction rate was determined by TTC staining. The survival and vascularization ［double positive expression of PKH26/vascular endothelial growth factor （VEGF）］ after transplantation of BMSCs were observed by the immunofluorescence method. The protein expression of Ang1 and TGF-<italic>β</italic>₁ was measured by Western blot. Result:BMSCs were properly isolated and cultured. The identification of surface markers CD29， CD90， CD34， and CD45 was consistent with the characteristics of BMSCs. The neurological deficit score and cerebral infarction rate of the model group were significantly increased （<italic>P</italic><0.01）. All drugs and cell transplantation could alleviate the above pathological changes in varying degrees. The strongest effect was observed in high-dose BMSC infusion+AST Ⅳ+NTS group （<italic>P</italic><0.01）， which was superior to those in the AST Ⅳ+NTS groups or the BMSC infusion group. BMSC injection helped cells survive in the ischemic brain tissues and promoted angiogenesis， and this effect could be enhanced by the combination with drugs. After cerebral ischemia， the expression of Ang1 and TGF-<italic>β</italic>₁ was increased， and the effect in the BMSC infusion+AST Ⅳ+NTS groups was the strongest （<italic>P</italic><0.01）. Conclusion:AST Ⅳ combined with NTS can promote the survival of transplanted BMSCs and facilitate angiogenesis after target repair of damaged blood vessels after cerebral ischemia. The mechanism may be related to the improvement of the local microenvironment in the brain after cerebral ischemia and the promotion of the survival and differentiation of transplanted stem cells.

[Serum exosomes of rats with hepatic ischemia-reperfusion injury induce the damage of hippocampus and cerebral cortex].

The paper was aimed to explore the role of serum exosomes induced by hepatic ischemia/reperfusion (I/R) injury in the damage of hippocampus and cerebral cortex of rats. The male Sprague-Dawley (SD) rats were randomly divided into 4 groups: sham operation group (S), hepatic I/R injury group (I/R), serum exosomes from S group treatment group (ES) and serum exosomes from I/R group treatment group (EI). In ES group and EI group, 100 µL serum exosomes from S group and I/R group were injected into the normal rats through tail vein respectively. Another three normal rats were injected intravenously with serum exosomes labeled with PKH26 red fluorescence, and then the expression of fluorescence in the brain tissues was observed by immunofluorescence microscope. The morphology and size of exosomes were observed by transmission electron microscope, the expression of exosomes markers CD63 and CD9 was detected by Western blot, and the damage of liver and brain, levels of apoptosis and oxidative stress response in hippocampus and cerebral cortex were observed by serological and histological indexes. The results showed that the exosomes were a group of round or ovoid membranous vesicles, sized in 30-100 nm. Compared with that in S group, the content of serum exosomes in I/R group was increased (P < 0.05). Moreover, serum exosomes could go through the blood-brain barrier and enter the brain tissue freely through blood circulation. The index of liver function in I/R group was significantly higher than that in S group (P < 0.05). There was no significance in the degree of brain damage, apoptosis and oxidative stress in hippocampus and cerebral cortex between S group and ES group. Compared with those in S group and ES group, the serum levels of brain injury markers, apoptosis index (AI) and oxidative stress in hippocampus and cerebral cortex increased in I/R group and EI group (P < 0.05). Whereas, compared with those in I/R group, the above indicators in EI group decreased (P < 0.05). Therefore, hepatic I/R injury can lead to the damage of hippocampus and cerebral cortex, and the increased serum exosomes induced by hepatic I/R plays an important role.

Evaluation of serum free fatty acids in chronic renal failure: evidence from a rare case with undetectable serum free fatty acids and population data.

BACKGROUND: Free fatty acid (FFA) accumulation in proximal tubules plays a fundamental role in the progress of kidney disease. Here, we reported a rare case with undetectable serum FFAs and further evaluated the changes of serum FFAs in patients with chronic renal failure (CRF). METHODS: We analyzed the clinical data of a rare case and 574 CRF patients. The mRNA expression of lipoprotein lipase (LPL), hepatic lipase (HL) and fatty acid synthase (FASN) were determined in the rare case and 30 age-matched healthy males with qPCR. RESULTS: This rare case had serious proteinuria, hyperglycemia, lipid disorders and bilateral renal glomerular filtration dysfunction. Compared with healthy males, this case showed a 1.49-fold increase of LPL expression (P < 0.01), a 3.38-fold reduction of HL expression (P < 0.001), and no significant change of FASN expression (P > 0.05). In total, 21.6% of CRF patients showed abnormal FFAs. Biochemical parameters such as blood urea nitrogen (BUN) and creatinine (CREA) significantly differed among groups with low-, normal- or high-level-FFAs. Moreover, serum FFAs was found to be associated with BUN. FFAs decreased in the group with higher BUN (> 17.4 mmol/L) and in the group with lower estimated glomerular filtration rate (eGFR) (< 15 mL/min/1.73m2). CONCLUSIONS: The proteinuria, HL low expression and renal function failure may contribute to the FFA reduction, which might imply that the renal function is severely damaged.