血塞通滴丸联合达格列净治疗2型糖尿病合并慢性心力衰竭的效果及对PTS的影响

目的探究血塞通滴丸联合达格列净治疗2型糖尿病(T2DM)合并慢性心力衰竭(CHF)的效果及其对血糖代谢、心功能、血栓前状态(PTS)的影响。方法选取2022年7月—2023年7月收治的90例T2DM合并CHF,据随机数字表法分为研究组和对照组各45例。2组均予强心、利尿等抗心力衰竭治疗,在此基础上,对照组予达格列净治疗,研究组予血塞通滴丸联合达格列净治疗,治疗3个月后对比2组治疗效果、不良反应。比较2组治疗前后血糖指标、心功能指标、PTS指标、心力衰竭症状(Lee氏心力衰竭评分)、生活质量[明尼苏达心力衰竭生活质量量表(MLHFQ)评分]、血清Nexilin、可溶性致癌抑制因子2(sST2)水平。结果研究组总有效率为88.89%(40/45)明显高于对照组的71.11%(32/45)(P<0.05),而不良反应发生率比较无明显差异(P>0.05)。与治疗前比较,2组治疗1个月、3个月后外周血空腹血糖、糖化血红蛋白、餐后2 h血糖水平均降低(P<0.05)。与对照组比较,研究组治疗1个月、3个月后左心室射血分数升高,左心室舒张末期内径、左心室收缩末期内径及血清氨基末端脑钠肽前体水平降低(P<0.01);与对照组比较,研究组治疗1个月、3个月后血清组织型纤溶酶原激活物、纤溶酶原激活物抑制物-1水平升高,纤维蛋白原、血栓素B2、Nexilin、sST2水平降低(P<0.01);与对照组比较,研究组治疗1个月、3个月后Lee氏心力衰竭评分、MLHFQ评分降低(P<0.01)。结论在抗心力衰竭治疗基础上血塞通滴丸联合达格列净治疗T2DM合并CHF效果确切,可改善心功能、血糖代谢、PTS,并可提高生活质量,缓解心力衰竭病情进展,具一定安全性,可能与调节Nexilin、sST2表达有关。

Relevant detection indicator of prethrombotic state in patients with primary hypertension

BACKGROUND Hypertension is a common chronic disease that affects many people worldwide.Only a few reports related to the exploration of relevant indicators of the prethrombotic state in patients with primary hypertension(PH)in clinical settings were available.AIM To detect prethrombotic state-related indicators in patients with PH and analyze their differences in different patient populations to provide a laboratory basis for the clinical prevention and control of hypertensive thrombotic diseases.METHODS The general data of patients with PH who attended the Department of Cardiovascular Medicine,The First Affiliated Hospital of Jiangxi Medical College,from January 2022 to December 2022 were collected retrospectively.The patients were divided into three groups of 40 patients each according to the Grade of PH:Grade 1,Grade 2,and Grade 3 hypertension experimental group.The baseline data of 40 volunteers,who underwent physical examination in our hospital but were not diagnosed with PH during the same period,were included in the control group.The relevant indicators of prethrombotic state of the participants were compared,and mainly included inflammation-related indicators,hemorheology-related indicators,and coagulation function related indicators.The relationship between the aforementioned indicators and the progression of PH was analyzed.RESULTS No significant differences were observed in age,sex,diabetes mellitus,smoking history,drinking history,body mass index,New York Heart Association functional classification,or the course of hypertension among the four groups(P>0.05).The expressions of high-sensitivity C-reactive protein(hs-CRP),thrombomodulin(TM),hematocrit(Hct),erythrocyte sedimentation rate(ESR),P-selectin on platelet surface(CD62P),and fibrinogen(FIB)in the control group were<Grade 1 hypertension group<Grade 2 hypertension group<Grade 3 hypertension group,and the expressions of platelet(PLT),activated partial thromboplastin time(APTT),prothrombin(PT),and plasma thrombin time(TT)in the control group was>Grade 1 hypertension group>Grade 2 hypertension group>Grade 3 hypertension group,and the difference was statistically significant(P<0.05).The results of the multivariate logistic regression model showed that the expression of hs-CRP,TM,Hct,ESR,CD62P,PLT,APTT,PT,TT,and FIB in the included participants was related to the progression of PH.Among these,high expression of hs-CRP,TM,Hct,ESR,CD62P,APTT,PT,and TT,and low expression of PLT and FIB were risk factors for PH(OR>1,P<0.05).The results of the receiver operating characteristic curve analysis showed that the area under the curve of hs-CRP,TM,ESR,CD62P,APTT,PT,TT,and FIB for the prediction of PH were>0.80,and the prediction value was ideal.Linear correlation analysis with bivariate Spearman showed that hs-CRP,TM,Hct,ESR,CD62P,APTT,PT,and TT were positively correlated with each other(r>0,P<0.05);PLT and FIB were negatively correlated with hs-CRP,TM,Hct,ESR,CD62P,APTT,PT,and TT(r<0,P<0.05);and PLT and FIB were positively correlated(r>0,P<0.05).Linear correlation analysis using bivariate Spearman showed that hs-CRP,TM,Hct,ESR,CD62P,and FIB were positively correlated with each other(r>0,P<0.05),whereas PLT,APTT,PT,and TT were negatively correlated with hs-CRP,TM,Hct,ESR,CD62P,and FIB(r<0,P<0.05).There was a positive correlation between PLT,APTT,PT,and TT(r>0,P<0.05).CONCLUSION The relevant indicators of the prethrombotic state in patients with PH,such as hs-CRP,TM,Hct,ESR,CD62P,PLT,APTT,PT,TT,and FIB,showed differences.High expression of hs-CRP,TM,Hct,ESR,CD62P,and FIB,and low expression of PLT,APTT,PT,and TT are the keys to the occurrence,progression,and thrombotic state of PH.Based on the above serum indicators’expression in patients,targeted interventions can be administered to patients with abnormal expression levels to control the progression of their disease and reduce the risk of developing a prethrombotic state.

Experimental study of prethrombotic state in early severe myocardial contusion

Objective: To explore whether there existed prethrombotic state (PTS) in early severe myocardial contusion and its changes,so as to provide theoretical evidence for early clinical diagnosis and better treatment. Methods: The present study was carried out in the graded myocardial contusion model in rabbits,which had been previously established by the authors. Fourteen New Zealand rabbits were divided into 2 groups at random :Experimental group (severe myocardial contusion, n = 8) and control group (sham-impact, n = 6). The dynamic changes ofhemorrheology,tissue-type plasminogen activator (t-PA) activity,plasminogen activation inhibitor (PAI) activity,and pathologic changes were observed for 240 min after the impact or sham-impact. Results: ①In experimentalgroup,whole blood viscosity at low shear rate (ηb1) and erythrocyte aggregation index (EAI) increased significantly 30 min after contusion compared with those of pre-impact or control rabbits. There was a tendency of ηb1 andEAl descent 120 min after contusion,but they still remained high 240 min after contusion (P<0.05). The plasmat-PA activity showed a tendency to decrease,while the plasma PAI activity showed a tendency to increase 30 minafter contusion. The t-PA activity was significantly lower and PAI activity wad significantly higher 120 min aftercontusion than those in pre-impact or in control rabbits. Both t-PA and PAI activity showed more significantchanges 240 min after contusion. Pathologic changes were compatible with the changes of severe myocardial contusion. And the injury of coronary artery endothelial cells was found. ②In the control group,there were no significant changes in the aforementioned parameters. Conclusion: There is a PTS at the early stage of severe myocardialcontusion. PTS may be one of important factors in the development of severe myocardial contusion and its complications.

Meta-Analysis of Bushen Huoxue Method in the Treatment of Recurrent Spontaneous Abortion Due to Prethrombotic State

Objective:To evaluate the effectiveness and safety of Bushen Huoxue prescription in the treatment of recurrent spontaneous abortion(RSA)due to prethrombotic state(PTS).Methods:Databases such as CNKI,WanFang,VIP,CBM,PubMed,Embase,and Cochrane Library were searched for randomized controlled trials on Bushen Huoxue prescription in treating RSA due to PTS from inception to March 2021;meta-analysis was performed by RevMan Version 5.3.0 following quality evaluation.Results:Seven trials were included,with 496 patients;the meta-analysis indicated that Bushen Huoxue prescription has advantages on the improvement of total clinical effective rate[RR=1.22,95%CI(1.10,1.35),Z=3.80(P=0.0001)],embryo survival rate at pregnancy of 12 weeks[RR=1.25,95%CI(1.10,1.41),Z=3.53(P=0.0004)],D-dimer levels[SMD=-1.59,95%CI(-2.20,-0.97),Z=5.07(P<0.00001)],and fibrinogen levels[MD=-1.00,95%CI(-1.29,-0.70),Z=6.61(P<0.00001)],but the statistical heterogeneity was significant;in terms of incidence of adverse reactions,there was no statistical difference between Bushen Huoxue prescription and western medicine.Conclusion:Compared with western medicine alone,Bushen Huoxue prescription alone or in combination with western medicine showed significant advantages in improving the overall clinical efficiency,embryonic survival rate at 12 weeks of pregnancy,and reducing D-dimer values as well as fibrinogen levels,without any significant difference in the incidence of adverse effects;however,the number of included studies is small and there are drawbacks,such as small sample size and low quality;therefore,high-quality clinical studies with large sample size and rigorous trial designs are needed in the future to provide a reliable basis for the effectiveness and safety of TCM in reducing the incidence of RSA due to prethrombotic state.

Study of patients with OSAS in prethrombotic state

Objective:To investigate the molecular markers change of prethrombotic state in patients with obstructive sleep apnea syndrome (OSAS) and estimate the effects of nasal continuous positive airway pressure (nCPAP) therapy. Methods:To perform case-controlled study in 30 patients with OSAS and 30 healthy control group. The patients with OSAS were diagnosed by the polysomnography monitor system and treated by Auto-CPAP. Blood samples were taken and measured GMP-140, APTT, AT-Ⅲ,PAI and t-PA. Results: As compared with the normal controls, the level of GMP-140 which reflects platelet activation was increased in patients with OSAS[(29.67±8.68)% vs (3.07±1.74)%, P<0.05)],the levels of AT-Ⅲ which reflect anticoagulation function decreased [(74.47±5.91)% vs (98.60±3.57)%,P<0.05], and the level of t-PA which reflects the activity of the fibrinolysis system decreased [(4.11±1.36)μg vs (8.65±1.22)μg, P<0.05]. The level of PAI which reflects the inhibition of the fibrinolysis increased [(107.43±8.75)% vs (89.17±4.44)%,P<0.05]. Compared to nCPAP pretherapy, GMP-140 and PAI were decreased[(17.07±7.97)% vs (29.67±8.68)%, and (95.83±5.91)% vs (107.43±8.75)%,respectively, both P<0.05], AT-Ⅲ and t-PA increased [ (95.20±6.67)% vs (74.47±5.91)%, and(5.45±1.61)μg vs (4.11±1.36)μg, respectively, both P<0.05]. The nCPAP theraphy could significantly increase the minimum arterial oxygen saturation(SaO2%) during sleep[(90.37±2.31)% vs (68.3±7.48)%,P<0.05] and significantly deseased AI,AHI and systolic blood pressure(SBP).Conclusion:Prethrombotic state is present in patients with OSAS, nCPAP theraphy can correct nocturnal hypoxaemia, partly or totally reverse prethrombotic state of patients with OSAS, decrease OSAS-related thrombotic complications.

STUDY ON PRETHROMBOTIC STATE IN BURNED PATIENTS

Seventy-eight burned patients （53 males and 25 females） were classified into 4 groups （mild type: 14 cases, moderate type: 13 cases, severe type: 17 cases and super-severe type: 34 cases） in accordence with criteria established by the Chinese Society for burns. Twenty-two parameters related to platelet, coagulant and anticoagulant factors, fibrinolysis system and hemorrheology were determined at first 24 hours, on third and fifth post-burn days. The results were as follow: Fibrinogen antigen, von Willebrand factor antigen, plasminogen activitor inhibitor activity, thromboxane B2 and hematocrit and whole blood viscosity significantly increased, however antithrombin Ⅲ, protein C antigen, free protein S and 6-keto-prostaglandin F1α markedly decreased compared with normal control at first 24 hours post burn. In addition, fibrinogen antigen, von Willebrand factor antigen, plasminogen activitor inhibitor activity, thromboxane B2 and whole blood viscosity were persistently elevated, however, antithrombin Ⅲ, protein C, free protein S and 6-keto-prostaglandin F1α declined on third and fifth post burn days. These changes resulted in a prethrombotic state, being an important factor in genesis of microthrombosis on burn site and the cause of the deepening and aggravation of burn wound on the third and fifth days in burned patients.

Detection and significance of reproductive hormones, prethrombotic state markers and coagulation related factors in threatened abortion in early pregnancy

Objective:To investigate the changes and significance of reproductive hormones, prethrombotic state markers and coagulation related factors in threatened abortion in early pregnancy.Methods:Review the clinical data of threatened abortion in early pregnancy (include continuing pregnancy and miscarriages) and healthy pregnant women in the early pregnancy in our hospital, and the levels of reproductive hormones, prethrombotic state markers and coagulation related factors were compared between the three groups.Results: The results of single factor variance showed that the levels ofβ-HCG, progesterone, E2, PC, PLG, D-D, TAT, F1+2 and PAI-1 level were all statistically significant. Compared with the control group, the average levels ofβ-HCG, progesterone, E2 and PLG in the pregnancy maintenance group and the interrupted pregnancy group were significantly decreased, and the level of the interrupted pregnancy group was significantly lower than that of the pregnancy maintenance group. The levels of PC, D-D, TAT, F1+2 and PAI-1 in the pregnancy maintenance group and the interrupted pregnancy group were significantly higher than those in the control group, and the level of the interrupted pregnancy group was significantly higher than that of the pregnancy maintenance group. There was no significant difference in the level of AT III between the groups.Conclusion: There are significant abnormal levels of reproductive hormones, prethrombotic state markers and coagulation related factors in patients with threatened abortion in early pregnancy, the detection of its index level is of great value in predicting threatened abortion in the early stage.

基于密度泛函理论的S掺杂碳载体负载Pt催化剂对氧还原反应的影响

采用密度泛函方法对比研究了Pt/C催化剂中碳载体掺S前后对氧还原反应(ORR)的影响。从电荷分布、态密度及d带中心等性质出发,分析了金属-载体间相互作用,研究了ORR各物种在催化剂上的吸附并计算了ORR过电势。结果表明:S掺杂使得碳载体表面发生了电子转移,S上的电子转移到邻近的C原子上,负载Pt纳米颗粒后,Pt金属上的电子转移给了碳载体;Pt在S掺杂碳载体上的吸附更强,形成了Pt—C键和Pt—S键,Pt纳米颗粒的分散度和稳定性得到了提升;掺S使得催化剂d带中心下降,对ORR各中间体的吸附减弱,ORR过电势降低,表明掺S能提高催化剂的催化活性。

Effects of Heat Clearing and Stasis Resolving Method on PTS,Inflammatory Factors and T-lymphocyte Subsets in Peripheral Blood of URM Patients with Suppressed Internal Heat

[Objectives]To explore the effects of heat clearing and stasis resolving method on prethrombotic state,inflammatory factors and T-lymphocyte subsets in peripheral blood of unexplained recurrent miscarriage(URM)patients with suppressed internal heat.[Methods]Thirty cases of URM patients with suppressed internal heat and 30 normal women were collected,and characteristics of changes in peripheral serum D-dimer(D-D),fibrin degradation product(FDP),fibrinogen(FIB),IL-6,IL-10 and TNF-α,CD,CD,CD,CD,CDlevels were detected.URM patients were treated with traditional Chinese medicine for clearing heat and resolving blood stasis for 3 menstrual cycles,and the changes of indicators before and after treatment were observed.[Results]Compared with normal women,the peripheral serum levels of D-D,IL-6,TNF-αand CDin URM patients with suppressed internal heat were increased(P<0.05),while the IL-10 lymphocyte level was significantly decreased(P<0.05);compared with that before treatment,the contents of D-D,IL-6,TNF-αand CDdecreased after 3 menstrual cycles(P<0.05),while the contents of IL-10 and CDT lymphocytes increased significantly(P<0.05).[Conclusions]The heat clearing heat and stasis resolving method can effectively improve the prethrombotic state of URM,and the action mechanism may be related to the regulation of immune and peripheral blood inflammatory factors.

Steady-state kinetics and osillation phenomena for complete oxidation of benzene over Pt/Al_2O_3 catalyst

The steady-state kinetics for complete oxidation of benzene over has been investigated by the external recycling reactor. The kinetics equation was described by the L-H model of adsorption of benzene and oxygen with the inhibition of carbon dioxide. The parameters of the kinetics model were estimated by the method of orthogonal design. The heats of adsorption of benzene, oxygen and carbon dioxide were determined by the method of gas-adsorption chromatography. The details of oscillations of complete oxidation of benzene were investigated.

低分子肝素钠联合保胎灵在复发性流产患者中的应用价值及对CRP与HO-1的影响

目的探讨低分子肝素钠联合保胎灵在复发性流产患者中的应用价值及对C-反应蛋白(CRP)与血红素加氧酶1(HO-1)的影响。方法选取2020年3月至2022年4月在我院接受治疗的108例复发性流产(RSA)患者作为研究对象,采用随机表法,将患者随机分为联合组(n=54)和传统组(n=54),传统组患者予以低分子肝素(LMWH);联合组患者加用保胎灵。比较两组患者激素水平、凝血功能、细胞相关因子水平、血清水平的变化、妊娠结局及其并发症的发生情况。结果治疗后,两组β-人绒毛膜促性腺激素(β-HCG)、雌二醇(E 2)和孕酮(P)、活化部分凝血酶原时间(APTT)、凝血酶原时间(PT)、转化生长因子-β(TGF-β)和白细胞介素-10(IL-10)、HO-1均升高,且联合组高于传统组(P<0.05);两组纤溶酶原激活抑制剂1(PAI-1)、白细胞介素-17(IL-17)、CRP均下降,且联合组低于传统组;联合组流产率显著低于传统组,活产率则明显高于传统组(P<0.05)。两组患者的足月产率比较差异无统计学意义(P>0.05)。联合组分娩周数显著长于传统组(P<0.05);两组患者妊娠并发症比较差异无统计学意义(P>0.05)。结论LMWH联合保胎灵能有效改善RSA患者妊娠期孕激素水平及凝血功能,提升保胎成功率改善妊娠结局,同时可调节细胞平衡,且对并发症无显著影响。

血栓前状态易感基因变异与复发性流产的相关性分析

目的探讨血栓前状态易感基因变异与复发性流产的相关性.方法选择2021-12至2023-12在解放军总医院第九医学中心就诊的复发性流产患者103例,并选择同期就诊的无自然流产史患者91例作为对照.分别对两组人群的血栓前状态易感基因变异进行检测,包括FVL基因1691位点、FⅡ基因20210位点、PAI-1基因675位点、MTHFR基因677位点和1298位点.结果两组FVL基因1691位点、FⅡ基因20210位点均未见杂合变异与纯合变异;两组间PAI-1基因675位点变异(χ^(2)=0.429,P=0.452)、MTHFR基因677位点(χ^(2)=1.346,P=0.510)和1298位点(χ^(2)=2.866,P=0.245)基因变异频率无统计学差异.单因素回归分析显示,PAI-1基因675位点(OR=1.245,95%CI:0.624~2.482,P=0.533),MTHFR基因677位点(OR=1.071,95%CI:0.571~2.009,P=0.830)和1298位点(OR=1.6324,95%CI:0.883~3.017,P=0.117)的基因变异与复发性流产无关.结论FVL基因、FⅡ基因、PAI-1基因及MTHFR基因变异与复发性流产无相关性,不建议此类患者常规进行遗传性血栓前状态检测.

硝酸生产用的Pt-Pd-Rh催化剂表面状态研究

借助于ＣＡ，ＩＣＰ－ＡＥＳ和ＸＰＳ测定了在常压综合法氨氧化装置中使用的Ｐｔ－Ｐｄ－Ｒｈ合金系催化网的组成与表面状态的变化。随着催化网使用时间延长，Ｐｔ的体积浓度降低，Ｆｅ和Ｃａ污染增大。催化网表层中主组元的化学状态为Ｐｔ°，Ｐｄ°，Ｒｈ°，ＲｈＯ２和Ｒｈ２Ｏ３。催化网表面Ｐｔ明显贫化，而Ｐｄ和Ｒｈ相对富集。在合金中增高Ｐｄ的浓度，可降低Ｐｔ的损耗，降低表面Ｒｈ２Ｏ３浓度，因而有利于提高氨转换率。

稳态营养与Pt菌根化在湿地松育苗中的应用

在苗圃地培育湿地松苗木 ,分别进行 4种处理 :①稳态营养 +Pt菌剂 ;②不施肥 +Pt菌剂 ;③稳态营养 +松林土 ;④常规施肥 +松林土。生长季末测定苗木的高度和地径。测定各小区标准木的叶、茎、根鲜重及干重 ,侧根条数和总长。按“十分法”目测吸收根外生菌根感染率。观测结果表明 ,湿地松苗木形成外生菌根的能力较强 ,无论是人工接种还是天然感染 ,菌根感染率均超过 85 % ,其中稳态营养下 ,人工接种Pt菌剂感染率最高 ,可达94 8%。稳态营养人工接种Pt菌剂处理的苗木生长最佳 ;稳态营养下松林土处理的苗木其次 ;人工接种Pt菌剂但不施肥处理的苗木再次 ;常规施肥 +松林土处理最差。如稳态营养人工接种Pt菌剂处理与人工接种Pt菌剂但不施肥处理相比较 ,苗木的株高、地径分别提高 2 0 5 %、14 0 % ;侧根条数及总长分别提高 2 5 6 %、4 0 9% ;叶、茎、根、整株鲜重分别提高 34 6 %、4 3 7%、38 8%、37 0 % ;各部分干重分别提高 2 5 7%、38 6 %、4 2 4 %、32 7%。稳态营养人工接种Pt菌剂处理与常规施肥松林土处理相比较 ,各项指标的差异更加明显。充分体现了稳态营养与Pt菌根化的综合效应 ,同时说明稳态营养条件下 ,靠松林土感染真菌形成菌根也能获得较好的生长结果。但是 ,仅靠人工接种优良菌剂 。

丙烷/异丁烷脱氢Pt系催化剂的研究进展 Ⅲ.Pt的存在形态、颗粒大小与脱氢性能

在脱氢反应过程中,Pt催化剂中Pt以金属形式存在并发挥脱氢作用。引入Sn后,部分Pt会与Sn形成合金,Pt-Sn合金的脱氢活性低。Pt的分散度高,颗粒小,其脱氢活性高;但是,在没有Sn的情况下,生成的烯烃不易脱附,导致选择性不高。Pt的分散度与Pt的前驱体、载体、助剂、制备方法和条件等因素有关。

稳态营养对湿地松容器苗Pt外生菌根形成及生长效应研究

在非控制条件下，按稳态矿质营养理论与技术，对接种与不接种Ｐｔ外生菌根菌剂的湿地松芽苗，分别以０％、５．３％、６．４％、７．５％营养物相对添加速率进行施肥处理（以下简称０、５．３、６．４、７．５处理）。通过观测苗木生长、根系和菌根发育、生物量积累、以及叶片营养元素和叶绿素含量，研究湿地松芽苗Ｐｔ外生菌根形成的外界营养水平及生长效应。结果表明，Ｐｔ接种苗平均株高、地径、株干重基本上随营养物添加速率提高而提高，其中７．５处理比０处理分别提高２６．４％、５２．５％、１４０．２％。而不接种苗各项最高值却出现在６．４处理，分别仅为２１％、１６．７％、５４．１％，７．５处理生长受到抑制。说明Ｐｔ外生菌根能促进芽苗生长。７．５处理Ｐｔ接种苗中形成Ｐｔ外生菌根的占９７％，Ｐｔ指数达９５．１。同时，主根长度、一级侧根总长度均有增加，针叶Ｎ、Ｐ营养元素浓度和含量均有明显提高，单位Ｎ素利用率比不接种苗提高２．７倍。具体说明在本试验条件下，７．５处理对湿地松容器苗Ｐｔ苗根形成与发育较适宜，Ｐｔ菌根的形成又明显地促进了苗木对营养物质的吸收和利用，其单株施肥量为３９．２７ｍｇＮ、１９．６４ｍｇＫ、７．０７ｍｇＰ，Ｎ：Ｋ：Ｐ＝１：０．５：?

CO和H在Pt/WC(0001)表面的吸附

采用密度泛函理论(DFT)和周期平板模型,研究两种WC(0001)表面的几何结构和表面能,并对Pt原子单层(PtML)在两种WC(0001)表面的高对称性吸附位上的吸附能和分离功进行计算.结果发现,终止于W原子的WC(0001)为最稳定的WC(0001)表面,Pt原子单层以hcp位的方式吸附于W终止的WC(0001)表面是PtML/WC(0001)体系最稳定的几何构型.在此基础上研究了CO分子和H原子分别在PtML/WC(0001)表面和具有相似表面结构的Pt(111)表面的吸附行为.在0.25 ML(monolayer)低覆盖度下,与在Pt(111)表面相比,在PtML/WC(0001)表面上的Pt—C间距明显拉长和CO分子吸附能减少,说明PtML/WC(0001)表面抗CO中毒能力比Pt(111)表面高;态密度分析进一步解释了CO分子与不同表面Pt原子的成键机理.在同一覆盖度下,H原子在PtML/WC(0001)表面的最大吸附能等于甚至略高于在Pt(111)表面的,表明Pt/WC对氢气氧化反应具有良好的催化活性,是一种很有前途的质子交换膜燃料电池(PEMFC)阳极催化剂.

三联吡啶Pt(Ⅱ)配合物的基态和激发态的理论研究

为了探究取代基对三联吡啶Pt(Ⅱ)配合物发光性质的影响,采用MP2和CIS方法分别对配合物[Pt(trpy)C≡CC6H4R]+[trpy=2,2′,6′,2″-Terpyridine;R=NO2(1),Cl(2),H(3),CH3(4)]的基态和激发态的几何构型进行了优化,通过TDDFT/B3LYP方法得到了这些化合物在二氯甲烷溶液中的磷光发射光谱以及它们的跃迁性质.研究结果表明,由于NO2的强吸引作用以及在C≡CC6H4NO2部分可能存在的电子共振结构,化合物1的最低发射可以指认为Pt—C≡C→trpy(3MLCT/3LLCT)的跃迁,并且还有很大的一部分来自于π→π*(C6H4NO2)跃迁的贡献,而化合物3和化合物4由于含有给电子基团,因此其最低发射仅仅是来自于3MLCT/3LLCT的跃迁.但是并不是所有的取代基为吸电子基团时都能有类似的π→π*跃迁性质.对于化合物2,Cl是仅次于NO2的吸电子取代基,但是由于缺少电子共振的贡献,它的跃迁性质却与化合物3和4相同.另外,激发态几何相对于基态几何没有发生太大的变化,这与实验上所观察到的较小斯托克斯频移现象一致.

适用于三氟碘甲烷的PT状态方程

为研究三氟碘甲烷的循环性能,根据该物质已有的p、v和T实验数据,以饱和蒸气数据(T,p)为输入量,以平衡气、液相逸度相等为约束条件,以饱和液相密度平均相对计算误差最小为目标函数,关联确定了PT状态方程参数———常数ζcTr和αTr关系式中的斜率常数F.为进一步提高精度,将ζc处理成温度的函数,并分别以多项式和分段多项式拟合了ζcTr和αTr关系.结果表明,与分段多项式ζcTr和αTr关系相应的PT状态方程,计算饱和液相密度和饱和蒸气压的平均相对误差在Tr=0.7593～0.9904范围内分别为0.23000和0.06400;在Tr=0.9904～1.0000范围内分别为1.92000和0.00300;3种ζcTr和αTr关系下的PT状态方程,均可方便地应用于CF3I的循环性能研究,并具有足够的精度.

配合物[N,N′-二(亚水杨基)-1,2-乙二胺]Pt(Ⅱ)光谱性质的理论研究

化合物[N,N′-二(亚水杨基)-1,2-乙二胺]Pt(Ⅱ)(1)在OLED材料上具有很大的应用潜力,我们利用密度泛函(DFT/Lanl2dz)方法计算了它的电子结构和光谱性质.计算结果与实验值符合得很好.计算结果表明,该化合物最低能吸收和三态磷光发射均来自于[L(Phenoxide lone pair)→π*(imine)](LLCT:ligand-to-ligand charge transfer)和[Pt(5d)→π*(Schiff base)](MLCT:metal-to-ligand charge transfer)的混合电荷跃迁.另外,计算得到了该配合物在气态中的激发态几何结构.通过在不同的溶液中计算吸收和发射光谱,发现该化合物没有明显的溶剂化显色效应,说明溶液极性对光谱的影响不大.