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The construction and practice of humanistic care teaching model based on 5C care theory
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作者 Xi-Peng liu Qing-Qing Li +3 位作者 Yu-Zi Zhong Fei-Fei Hong Yan Li Yi-Jing Wang 《Nursing Communications》 2024年第8期1-9,共9页
Objective:To construct a scientific and feasible teaching mode based on 5C caring theory and evaluate it,so as to provide a reference basis for future study about nursing humanistic quality education.Methods:Based on ... Objective:To construct a scientific and feasible teaching mode based on 5C caring theory and evaluate it,so as to provide a reference basis for future study about nursing humanistic quality education.Methods:Based on the 5C caring theory,the teaching design and teaching content were revising and implementing in the intervention group.Before and after the implementation of the course,a questionnaire survey was conducted using the Caring Ability Inventory(CAI).The results of the surveys were collected,and the data were statistically analysis using SPSS.Results:After the implementation of the course,the cognitive dimension,patience dimension,and humanistic caring ability scores of the nursing students in the intervention group improved compared with those before the implementation of the course(P<0.05).There were no significant difference in the control group(P>0.05).Conclusion:The humanistic caring teaching model based on 5C caring theory has a positive effect on improving nursing students'humanistic caring ability.In the future nursing teaching,the modules with the characteristics of humanistic caring ability can be increased,and carry out the educational reform throughout the humanistic caring ability.Actively guiding nursing students to establish the awareness of humanistic caring,so as to lay a solid foundation for high-quality clinical nursing work. 展开更多
关键词 5C caring theory humanistic caring ability undergraduate nursing students teaching model
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5次交错群A_5的10阶子群的一个构造方法 被引量:3
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作者 孙自行 王雪 《电子科技大学学报》 EI CAS CSCD 北大核心 2006年第3期419-422,共4页
A5的元最大阶数是5,使用有限群的Lagrange定理,A5的10阶子群元的阶只可能是2,5。但由于拉格朗日定理的逆不成立,因此是否存在A5的10阶子群仍是问题。该文通过对5-循环置换各次方幂的计算及其研究,找到A5的10阶子群元的构成规律,并使用... A5的元最大阶数是5,使用有限群的Lagrange定理,A5的10阶子群元的阶只可能是2,5。但由于拉格朗日定理的逆不成立,因此是否存在A5的10阶子群仍是问题。该文通过对5-循环置换各次方幂的计算及其研究,找到A5的10阶子群元的构成规律,并使用构造性方法给出了5次交错群A5的6个10阶子群。 展开更多
关键词 代数编码 形式语言 自动机理论 5次交错群 子群 循环置换
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培本清利通络方治疗慢性肾脏病3~5期伴CKD-MBD脾肾两虚兼湿瘀证的临床研究
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作者 郭建红 任燕 《中国医学创新》 CAS 2024年第18期93-98,共6页
目的:观察基于吴门医派“络病理论”创立的培本清利通络方联合骨化三醇胶丸治疗慢性肾脏病(CKD)3~5期伴CKD-矿物质及骨代谢紊乱(CKD-MBD)脾肾两虚兼湿瘀证患者的效果。方法:选择2022年7月—2023年6月于南京中医药大学附属苏州市中医医... 目的:观察基于吴门医派“络病理论”创立的培本清利通络方联合骨化三醇胶丸治疗慢性肾脏病(CKD)3~5期伴CKD-矿物质及骨代谢紊乱(CKD-MBD)脾肾两虚兼湿瘀证患者的效果。方法:选择2022年7月—2023年6月于南京中医药大学附属苏州市中医医院就诊的脾肾两虚兼湿瘀证CKD 3~5期合并有CKD-MBD的患者60例,随机分为治疗组和对照组,每组30例。对照组予控制血压、控制血糖、改善贫血等基础治疗,同时口服骨化三醇胶丸;治疗组在对照组治疗基础上加服培本清利通络方,两组疗程均为12周。比较两组患者治疗前后肾功能[血肌酐(Scr)、血尿素氮(BUN)、尿酸(UA)]、矿物质及骨代谢[钙(Ca)、磷(P)、全段甲状旁腺激素(iPTH)、碱性磷酸酶(ALP)]、中医症候积分、生活质量评分,并评估临床疗效;治疗前后检测两组血常规、肝功能、血钾,以评估用药安全性。结果:两组治疗后中医症候积分均较治疗前降低,且治疗组低于对照组(P<0.05);治疗组总有效率为93.33%,明显高于对照组的73.33%(P<0.05);治疗后,治疗组BUN、UA均明显低于治疗前,且Scr、BUN均明显低于对照组,差异均有统计学意义(P<0.05);治疗后,治疗组P、iPTH均明显低于治疗前,Ca明显高于治疗前,且治疗组Ca高于对照组,iPTH低于对照组,差异均有统计学意义(P<0.05);治疗后,治疗组生活质量评分较治疗前明显下降,且治疗组低于对照组(P<0.05);两组治疗后安全性指标比较,差异均无统计学意义(P>0.05)。结论:培本清利通络方可改善CKD 3~5期合并CKD-MBD脾肾两虚兼湿瘀证患者Ca、P、iPTH指标,延缓肾功能减退,减轻患者腰脊酸痛、皮肤瘙痒、倦怠乏力等症状,并可提高患者生活质量。 展开更多
关键词 吴门医派 络病理论 培本清利通络方 慢性肾脏病3~5 慢性肾脏病-矿物质及骨代谢紊乱 脾肾两虚兼湿瘀证
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Effects of zinc on χ-Fe_(5)C_(2) for carbon dioxide hydrogenation to olefins:Insights from experimental and density function theory calculations 被引量:1
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作者 Xianglin Liu Minjie Xu +2 位作者 Chenxi Cao Zixu Yang Jing Xu 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2023年第2期206-214,共9页
Production of light olefins from CO_(2), the primary greenhouse gases, is of great importance to mitigate the adverse effects of CO_(2) emission on environment and to supply the value-added products from nonpetroleum ... Production of light olefins from CO_(2), the primary greenhouse gases, is of great importance to mitigate the adverse effects of CO_(2) emission on environment and to supply the value-added products from nonpetroleum resource. However, development of robust catalyst with controllable selectivity and stability remains a challenge. Herein, we report that Zn-promoted Fe catalyst can boost the stable and selective production of light olefins from CO_(2). Specifically, the Zn-promoted Fe exhibits a highly stable activity and olefin selectivity over 200 h time-on-stream compared to the unpromoted Fe catalyst, primarily owing to the preservation of active χ-Fe_(5)C_(2) phase. Structural characterizations of the spent catalysts suggest that Zn substantially regulates the content of iron carbide on the surface and suppresses the reoxidation of bulk iron carbide during the reaction. DFT calculations confirm that adsorption of surface carbon atoms and graphene-like carbonaceous species are not thermochemically favored on Zn-promoted Fe catalyst. Carbon deposition by CAC coupling reactions of two surface carbon atoms and dehydrogenation of CH intermediate are also inhibited. Furthermore, the effects of Zn on antioxidation of iron carbide were also investigated. Zn favored the hydrogenation of surface adsorbed oxygen atoms to H_(2)O and the desorption of H_(2)O, which reduces the possibility of surface carbide being oxidized by the chemisorbed oxygen. 展开更多
关键词 Reaction engineering χ-Fe_(5)C_(2) Zn promoter Carbon dioxide HYDROGENATION Density function theory
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紫外光降解水中5-羟甲基糠醛的特性及机理
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作者 狄淼苗 涂庆会 +3 位作者 陈忠正 林晓蓉 李斌 张媛媛 《现代食品科技》 CAS 北大核心 2024年第5期265-273,共9页
为研究紫外(Ultraviolet,UV)光降解5-羟甲基糠醛(5-Hydroxymethylfurfural,5-HMF)的特性及机理,该研究构建5-HMF水模拟体系,分析紫外光辐射时间、强度、5-HMF初始质量浓度和光敏剂(FeSO_(4)、TiO_(2)和VB_(2))对5-HMF降解的影响;通过密... 为研究紫外(Ultraviolet,UV)光降解5-羟甲基糠醛(5-Hydroxymethylfurfural,5-HMF)的特性及机理,该研究构建5-HMF水模拟体系,分析紫外光辐射时间、强度、5-HMF初始质量浓度和光敏剂(FeSO_(4)、TiO_(2)和VB_(2))对5-HMF降解的影响;通过密度泛函理论(Density Functional Theory,DFT)分析5-HMF紫外光降解反应性,并采用超高压液相色谱/四级杆串联飞行时间质谱联用仪鉴定其紫外光降解产物。结果表明:紫外光辐射时间越长,强度越大,5-HMF的初始质量浓度越小,降解率越高;当强度为400μW/cm^(2)、辐射时间为240 min、初始质量浓度为31.5 mg/L时,5-HMF的降解率最大,达83.64%;FeSO_(4)和TiO_(2)对5-HMF的紫外光降解有促进作用,而VB_(2)对其有抑制作用;当FeSO_(4)和TiO_(2)的添加浓度和质量分数分别是1.0 mmol/L和0.025%时,5-HMF的降解率最大,分别为100.00%和76.68%(辐射时间分别为40、80 min,强度400μW/cm^(2));DFT分析结果表明,5-HMF的C=O键更易受到攻击而降解,C4-C11和C1-C8间的化学键易断裂;在UV、UV/FeSO_(4)、UV/TiO_(2)体系中分别鉴定出1、2和5种5-HMF的降解产物;DFT分析结果与质谱鉴定结果相吻合。该研究为降低食品中的5-HMF提供了理论和应用研究基础。 展开更多
关键词 5-羟甲基糠醛 紫外 光降解 密度泛函理论 降解产物
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Isomers of the Cu_5 cluster:a density function theory study
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作者 龚恒风 李公平 贾艳辉 《Chinese Physics B》 SCIE EI CAS CSCD 2011年第3期164-169,共6页
In this work, a systematic study of some possible isomer structures of the Cu5 cluster obtained from density functional theory methods is presented. The polarisation and pseudopotential basis sets are employed in the ... In this work, a systematic study of some possible isomer structures of the Cu5 cluster obtained from density functional theory methods is presented. The polarisation and pseudopotential basis sets are employed in the calculations. The results show that the binding energies, frequencies, coordination numbers and average bond lengths are in reasonable agreement with reported experimental data. Moreover, four isomers of the Cu5 cluster are obtained according to calculations, in which the most stable configuration is the planar structure. Meanwhile, two three-dimensional structures of the Cu5 cluster are obtained in this work, which might be valuable for further theoretical and experimental studies. In addition, our study proves the possibility of the isomer structures of the Cu5 cluster. 展开更多
关键词 density function theory Cu5 cluster isomer structure
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Spinless Excitons Implicit in SO(5) Theory
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作者 JIANG Yong-Jin TAO Rui-Bao 《Communications in Theoretical Physics》 SCIE CAS CSCD 2001年第11期623-624,共2页
A pair of up-down operators are constructed explicitly for S.C.Zhang's SO(5) theory of high Tc superconductivity.From them two good quantum numbers are derived.The up-down operators are related to the spin-indepen... A pair of up-down operators are constructed explicitly for S.C.Zhang's SO(5) theory of high Tc superconductivity.From them two good quantum numbers are derived.The up-down operators are related to the spin-independent excitons which are not considered before. 展开更多
关键词 high Tc superconductivity SO(5) theory Lie algebra spinless EXCITON
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Zn-Pt/ZSM-5催化CO_(2)辅助丙烷脱氢的密度泛函理论研究
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作者 屈姝良 樊华华 +2 位作者 聂小娃 丁凡舒 郭新闻 《石油学报(石油加工)》 EI CAS CSCD 北大核心 2024年第2期392-403,共12页
通过密度泛函理论(DFT)计算研究了Zn-Pt/ZSM-5催化丙烷脱氢的反应机理,筛选出最优能量途径。研究发现丙烷在Zn-Lewis和Pt-Lewis酸位点上具有不同的反应路径和限速步骤。Bader电荷计算结果表明,丙烷分子吸附后,[Zn-O-Pt]^(2+)活性位点中P... 通过密度泛函理论(DFT)计算研究了Zn-Pt/ZSM-5催化丙烷脱氢的反应机理,筛选出最优能量途径。研究发现丙烷在Zn-Lewis和Pt-Lewis酸位点上具有不同的反应路径和限速步骤。Bader电荷计算结果表明,丙烷分子吸附后,[Zn-O-Pt]^(2+)活性位点中Pt上的电子密度增加,有利于丙烷活化,Pt位点对H的吸引能力更强,导致Pt—H键断裂生成H_(2)需要克服较高能垒。Pt的引入改变了Zn/ZSM-5的电子性质,影响其催化剂性能。在反应体系中引入CO_(2)改变了丙烷脱氢反应路径,降低了限速步骤能垒,促进反应正向进行。 展开更多
关键词 丙烷脱氢 Zn-Pt/ZSM-5 CO_(2)辅助 反应机理 密度泛函理论
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Spectral Parameter Study on Tm^(3+) in Na_5Tm(WO_4)_4 Crystal
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作者 姚连增 张海峰 《Journal of Rare Earths》 SCIE EI CAS CSCD 1997年第3期2-6,共5页
On the basis of the obtained intensity parameters Ω λ(λ =2,4,6) of Tm 3+ in the Na 5Tm(WO 4) 4 crystal, we performed calculations on the radiative transition probability, radiative lifetime, branching ... On the basis of the obtained intensity parameters Ω λ(λ =2,4,6) of Tm 3+ in the Na 5Tm(WO 4) 4 crystal, we performed calculations on the radiative transition probability, radiative lifetime, branching ratios and stimulated emission integrated cross sections between the two excited J manifolds of Tm 3+ , and discussed potentiality for the usage of this crystal as a laser material. 展开更多
关键词 Rare earths Na 5Tm(WO 4) 4 crystal Judd Ofelt theory Radiative transition probability Stimulated emission integrated cross section Spectral parameters
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Journal of Control Theory and Applications Vol.5 2007 CONTENTS
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《控制理论与应用(英文版)》 EI 2007年第4期I0001-I0004,共4页
关键词 Journal of Control theory and Applications Vol.5 2007 CONTENTS
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Spectroscopy and Energy Transfer in Yb^(3+) and Tm^(3+) Co-doped Gd_3Ga_5O_(12) Crystal
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作者 陈贵堂 周涵 +5 位作者 吕万聪 王燕 游振宇 李坚富 朱昭捷 涂朝阳 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2010年第3期449-458,共10页
Yb3+/Tm3+ co-doped Gd3Ga5O12 single crystal with a dimension of Φ30mm×20mm was grown successfully by Czochralski method.The absorption spectrum was recorded at room temperature and used to calculate the absorp... Yb3+/Tm3+ co-doped Gd3Ga5O12 single crystal with a dimension of Φ30mm×20mm was grown successfully by Czochralski method.The absorption spectrum was recorded at room temperature and used to calculate the absorption cross-section.Based on the Judd-Ofelt(J-O) theory,we obtained the three intensity parameters and spectral parameters of this crystal,such as the line strengths,oscillator strengths,radiative probabilities and radiative lifetimes as well as the fluorescent branching ratios.Room temperature fluorescence spectra and luminescence decay curves were recorded.The energy transfer between Yb3+-Tm3+ was observed and the mechanism was discussed.The stimulated emission cross-section of the 3F4→3H6 transition was calculated by the Füchtbauer-Ladenburg(F-L) equation.The potential laser gains for this transition were also investigated.This crystal is promising as a tunable infrared laser crystal at 2.0 μm. 展开更多
关键词 Yb3+/Tm3+ co-doped Gd3Ga5O12 crystal Judd-Ofelt(J-O) theory spectrum characteristics energy transfer
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6-巯基-5-三唑并[4,3-b]-s-四嗪(MTT)的密度泛函理论研究
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作者 赵宁 陈慧 +2 位作者 任黎英 邵长斌 陈玉锋 《原子与分子物理学报》 CAS 北大核心 2024年第1期37-42,共6页
采用密度泛函理论(Density functional theory,DFT),在B3LYP/6-31g(d)(C,H,N,S),Ag原子采用LanL2d赝势基组水平上对甲醛(HCHO)与4-氨基-5肼基-3-巯基-1,2,4-三唑(4-amino-5-hydrazino-3-mercapto-1,2,4-triazole,AHMT)衍生化反应生的成... 采用密度泛函理论(Density functional theory,DFT),在B3LYP/6-31g(d)(C,H,N,S),Ag原子采用LanL2d赝势基组水平上对甲醛(HCHO)与4-氨基-5肼基-3-巯基-1,2,4-三唑(4-amino-5-hydrazino-3-mercapto-1,2,4-triazole,AHMT)衍生化反应生的成产物6-巯基-5-三唑并[4,3-b]-s-四嗪(6-mercapto-5-triazolo[4,3-b]-s-tetrazine,MTT)及其银配合物进行结构优化,优化结果表明MTT的结构是一个近平面结构.通过对频率计算,获得MTT分子及其银配合物的拉曼光谱,对400-1800 cm^(-1)波段内的拉曼光谱特征峰进行了指认.同时讨论了MTT分子的表面静电势,分析可能发生化学反应的位点.并采用含时密度泛函理论(Time Dependent density functional theory,TDDFT)对MTT分子与Ag3配合物的激发态进行了计算分析,并使用电荷转移光谱对Ag配合物与MTT之间电荷转移关系进行了研究.该研究对MTT分子的光谱测定和电子性质提供了理论基础. 展开更多
关键词 密度泛函理论 拉曼光谱 紫外光谱 6-巯基-5-三唑并[4 3-b]-s-四嗪
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β-5型木质素二聚体热解机理模拟计算
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作者 李文涛 高丽娟 +5 位作者 周关正 柴宝华 王美净 胡斌 刘吉 陆强 《能源环境保护》 2024年第2期208-214,共7页
木质素是由苯基丙烷结构通过C—O键和C—C键连接而成的复杂三维网状无定形高聚物,热解是木质素的重要利用方式,探究木质素热解过程中连接键的断裂机理对于开发高效热解技术至关重要。利用密度泛函理论方法,针对典型的β-5连接木质素二... 木质素是由苯基丙烷结构通过C—O键和C—C键连接而成的复杂三维网状无定形高聚物,热解是木质素的重要利用方式,探究木质素热解过程中连接键的断裂机理对于开发高效热解技术至关重要。利用密度泛函理论方法,针对典型的β-5连接木质素二聚体模型化合物,探究其热解过程及取代基的影响。计算结果表明,苯环之间五元环的开环反应是最可能发生的初步反应,其中Cα—O键和Cα—Cβ键的键解离能(BDEs)分别为163.9 kJ/mol和212.9 kJ/mol,是最主要的断键开环反应。通过对比甲基、甲氧基、羟基、正丙基等支链对β-5连接键的断裂的影响,发现当两个苯环和β-5连接五元环上分别连接羟基、丙基、羟甲基取代基时,Cα—O键和Cα—Cβ键的BDEs最低。对于不同取代基类型和位点来说,Cα—O键均裂始终是最容易发生的初始反应,而Cα—O键和Cα—Cβ键连续断裂的路径是β-5连接五元环断裂的主要途径。 展开更多
关键词 木质素 β-5连接 密度泛函理论 模型化合物 热解机理
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Origin of Magnetic Fields of Stellar Objects in the Universe Based on the 5D Projection Theory
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作者 Peter C. W. Fung K. W. Wong 《Journal of Modern Physics》 2017年第4期668-746,共79页
Beginning with a 5D homogeneous universe [1], we have provided a plausible explanation of the self-rotation phenomenon of stellar objects previously with illustration of large number of star samples [2], via a 5D-4D p... Beginning with a 5D homogeneous universe [1], we have provided a plausible explanation of the self-rotation phenomenon of stellar objects previously with illustration of large number of star samples [2], via a 5D-4D projection. The origin of such rotation is the balance of the angular momenta of stars and that of positive and negative charged e-trino pairs, within a 3D &otimes;1D?void of the stellar object, the existence of which is based on conservation/parity laws in physics if one starts with homogeneous 5D universe. While the in-phase e-trino pairs are proposed to be responsible for the generation of angular momentum, the anti-phase but oppositely charge pairs necessarily produce currents. In the 5D to 4D projection, one space variable in the 5D manifold was compacted to zero in most other 5D theories (including theories of Kaluza-Klein and Einstein [3] [4]). We have demonstrated, using the Fermat’s Last Theorem [5], that for validity of gauge invariance at the 4D-5D boundary, the 4th space variable in the 5D manifold is mapped into two current rings at both magnetic poles as required by Perelman entropy mapping;these loops are the origin of the dipolar magnetic field. One conclusion we draw is that there is no gravitational singularity, and hence no black holes in the universe, a result strongly supported by the recent discovery of many stars with masses well greater than 100 solar mass [6] [7] [8], without trace of phenomena observed (such as strong gamma and X ray emissions), which are supposed to be associated with black holes. We analyze the properties of such loop currents on the 4D-5D boundary, where Maxwell equations are valid. We derive explicit expressions for the dipolar fields over the whole temperature range. We then compare our prediction with measured surface magnetic fields of many stars. Since there is coupling in distribution between the in-phase and anti-phase pairs of e-trinos, the generated mag-netic field is directly related to the angular momentum, leading to the result that the magnetic field can be expressible in terms of only the mechanical variables (mass M, radius R, rotation period P)of a star, as if Maxwell equations are “hidden”. An explanation for the occurrence of this “un-expected result” is provided in Section (7.6). Therefore we provide satisfactory answers to a number of “mysteries” of magnetism in astrophysics such as the “Magnetic Bode’s Relation/Law” [9] and the experimental finding that B-P graph in the log-log plot is linear. Moreover, we have developed a new method for studying the relations among the data (M, R, P) during stellar evolution. Ten groups of stellar objects, effectively over 2000 samples are used in various parts of the analysis. We also explain the emergence of huge magnetic field in very old stars like White Dwarfs in terms of formation of 2D Semion state on stellar surface and release of magnetic flux as magnetic storms upon changing the 2D state back to 3D structure. Moreover, we provide an explanation, on the ground of the 5D theory, for the detection of extremely weak fields in Venus and Mars and the asymmetric distribution of magnetic field on the Martian surface. We predict the equatorial fields B of the newly discovered Trappist-1 star and the 6 nearest planets. The log B?&minus;?log P graph for the 6 planets is linear and they satisfy the Magnetic Bode’s relation. Based on the above analysis, we have discovered several new laws of stellar magnetism, which are summarized in Section (7.6). 展开更多
关键词 5D Projection theory Fermat’s Last Theorem Perelman’s Mappings Self-Rotation Dipolar MAGNETIC FIELD of Stars LAWS of STELLAR Magnetism LAWS of STELLAR Angular Momentum MAGNETIC Bode’s Law NON-EXISTENCE of Gravitational Singularity Semion State of Atoms in STELLAR Surface MAGNETIC Storm Planetary MAGNETIC FIELD Maxwell Equations at 4D-5D Boundary MAGNETIC Fields of the Trappist-1 System
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行为改变轮理论在5-氨基酮戊酸光动力疗法治疗尖锐湿疣患者中的应用
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作者 俞美琴 李健 郑正 《中国性科学》 2024年第3期140-144,共5页
目的探讨行为改变轮(BCW)理论在5-氨基酮戊酸光动力疗法(ALA-PDT)治疗尖锐湿疣(CA)患者中的应用。方法回顾性分析2021年10月至2023年5月89例在安徽省宣城市中心医院确诊CA的患者的临床资料,根据治疗方案的不同将患者分为观察组(n=47)和... 目的探讨行为改变轮(BCW)理论在5-氨基酮戊酸光动力疗法(ALA-PDT)治疗尖锐湿疣(CA)患者中的应用。方法回顾性分析2021年10月至2023年5月89例在安徽省宣城市中心医院确诊CA的患者的临床资料,根据治疗方案的不同将患者分为观察组(n=47)和对照组(n=42)。两组均接受ALA-PDT治疗,对照组采用常规CA护理方式,观察组在对照组基础上采用BCW理论干预,均干预1个月。在干预前后,比较两组焦虑自评量表(SAS)评分、皮肤病生活指数(DLQI)、健康行为量表(HPL)和自我健康管理能力量表(ESCA)评分。随访3个月,比较两组人乳头瘤病毒(HPV)感染根除率。结果干预后,两组SAS评分均低于干预前,且观察组低于对照组(P<0.05);干预后,两组DLQI各维度评分均低于干预前,且观察组低于对照组(P<0.05);干预后,两组HPL、ESCA评分均高于干预前,且观察组高于对照组(P<0.05)。随访3个月后,观察组HPV感染根除率为89.36%(42/47),对照组HPV感染根除率为83.33%(35/42),两组无显著差异(P>0.05)。结论采用BCW理论干预ALA-PDT治疗的CA患者,可改善患者生活质量,提高其自我管理能力和促进健康行为。 展开更多
关键词 行为改变轮理论 5-氨基酮戊酸光动力疗法 尖锐湿疣
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糖熏色素5-(葡萄糖基-α-1-6-葡萄糖)-羟甲基糠醛形成机理的量子化学计算
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作者 叶国庆 牛玉敏 +2 位作者 范朝侠 杨慧 刘登勇 《食品科学》 EI CAS CSCD 北大核心 2024年第10期62-71,共10页
为探究糖熏色素5-(葡萄糖基-α-1-6-葡萄糖)-羟甲基糠醛(5-(α-D-glucopyranosyl-(1-6)-α-D-glucopyranosyloxymenthyl)-2-furancarboxaldehyde,5-GGMF)的形成途径,采用量子化学计算对蔗糖的热分解反应位点、葡萄糖与5-羟甲基糠醛(5-hy... 为探究糖熏色素5-(葡萄糖基-α-1-6-葡萄糖)-羟甲基糠醛(5-(α-D-glucopyranosyl-(1-6)-α-D-glucopyranosyloxymenthyl)-2-furancarboxaldehyde,5-GGMF)的形成途径,采用量子化学计算对蔗糖的热分解反应位点、葡萄糖与5-羟甲基糠醛(5-hydroxymethylfurfural,5-HMF)及两分子葡萄糖间的脱水反应方式、5-HMF和5-GGMF的形成路径进行分析。结果表明:蔗糖热分解的初始位置为果糖基-氧键的裂解;葡萄糖与5-HMF或两分子葡萄糖间发生相互作用时,均是范德华力在复合物中起主导作用,且都会因为强氢键作用促进分子间脱水反应的发生;蔗糖形成5-HMF时,其热解后形成的葡萄糖部分比果糖部分生成5-HMF需要更大的活化能且反应速率更低,因此果糖部分更容易形成5-HMF,而在果糖部分形成5-HMF的两条路径中,路径5比路径4更容易发生,因为路径5在能量上和反应动力学上都表现出明显的优势;在蔗糖形成5-GGMF的途径中,转糖基化路径能垒总体较低,相较于二糖脱水路径和三糖脱水路径都更加有利,其中路径C2,即蔗糖热解生成果糖和葡萄糖,然后葡萄糖与5-HMF反应先生成5-葡萄糖氧甲基糠醛,后者再与一分子游离的葡萄糖生成5-GGMF,此路径最有利于5-GGMF的生成,无论是从能垒角度,还是动力学上的可行性。本研究结果可为今后控制和干预糖熏产品的色泽提供理论依据和参考。 展开更多
关键词 糖熏色素 5-(葡萄糖基-α-1-6-葡萄糖)-羟甲基糠醛 量子化学 密度泛函理论
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葡萄糖热解生成5-羟甲基糠醛机理 被引量:11
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作者 张阳 陆强 +2 位作者 廖航涛 董长青 杨勇平 《燃烧科学与技术》 EI CAS CSCD 北大核心 2015年第1期89-95,共7页
利用密度泛函理论,对β-D-吡喃葡萄糖热解过程中生成HMF的4类(10条)反应路径进行计算,结果表明,葡萄糖热解形成HMF的最优路径为类型Ⅱ路径4,即吡喃葡萄糖单体首先开环形成链式葡萄糖,再经过醛糖向酮糖的异构反应,生成链式果糖,链式果糖... 利用密度泛函理论,对β-D-吡喃葡萄糖热解过程中生成HMF的4类(10条)反应路径进行计算,结果表明,葡萄糖热解形成HMF的最优路径为类型Ⅱ路径4,即吡喃葡萄糖单体首先开环形成链式葡萄糖,再经过醛糖向酮糖的异构反应,生成链式果糖,链式果糖形成呋喃果糖后,依次经历3次脱水反应,最终形成HMF,该路径的能垒为262.1,k J/mol. 展开更多
关键词 葡萄糖 热解 5-羟甲基糠醛 密度泛函理论
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水对5-氟尿嘧啶质子转移影响规律的研究 被引量:13
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作者 胡兴邦 李浩然 +1 位作者 梁婉春 韩世钧 《物理化学学报》 SCIE CAS CSCD 北大核心 2005年第9期952-956,共5页
采用密度泛函理论(DFT)B3LYP方法,在6-311++G(d,p)基组上研究了由质子转移引起的5-氟尿嘧啶(5-FU)的异构化反应.共研究了38个含水与不含水的构型,其中包括15个过渡态结构.研究发现,在5-氟尿嘧啶周围存在两类不同的区域,在其中一类区域中... 采用密度泛函理论(DFT)B3LYP方法,在6-311++G(d,p)基组上研究了由质子转移引起的5-氟尿嘧啶(5-FU)的异构化反应.共研究了38个含水与不含水的构型,其中包括15个过渡态结构.研究发现,在5-氟尿嘧啶周围存在两类不同的区域,在其中一类区域中,水分子能促进质子转移的发生;而在另一类区域中,水分子却能阻碍质子转移的发生.通过与尿嘧啶质子转移过程相比较,发现在各种情况下5-氟尿嘧啶异构化为烯醇式的几率均比尿嘧啶的大,在一定程度上解释了为什么5-氟尿嘧啶具有优良抗癌作用的同时具有一定的毒副作用. 展开更多
关键词 密度泛函理论 5-氟尿嘧啶 质子转移 异构化
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M1和M3的歧化反应-ZSM-5系列催化剂效果对比及其理论解释 被引量:3
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作者 徐文媛 刘显亮 +4 位作者 陈丽萍 郝伟 何忠义 钟昀 胡林 《浙江大学学报(理学版)》 CAS CSCD 北大核心 2009年第1期74-76,79,共4页
前期工作表明,AlCl3有较好的催化一甲基三氯硅烷和三甲基氯硅烷以制备二甲基二氯硅烷的活性,载体中ZSM-5分子筛效果最好.故对ZSM-5系列催化剂(包括NaAlCl4/ZSM-5、AlCl3/ZSM-5及AlCl3与NaCl机械混合的催化剂)的催化效果进行了对比研究,... 前期工作表明,AlCl3有较好的催化一甲基三氯硅烷和三甲基氯硅烷以制备二甲基二氯硅烷的活性,载体中ZSM-5分子筛效果最好.故对ZSM-5系列催化剂(包括NaAlCl4/ZSM-5、AlCl3/ZSM-5及AlCl3与NaCl机械混合的催化剂)的催化效果进行了对比研究,并用量子化学计算提出了所得结果的理论解释.结果表明,这几组催化剂中NaAlCl4/ZSM-5催化效果最好. 展开更多
关键词 ZSM-5 歧化 理论 催化剂
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H-ZSM-5分子筛催化二甲苯异构化的反应机理 被引量:16
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作者 李玲玲 聂小娃 +1 位作者 宋春山 郭新闻 《物理化学学报》 SCIE CAS CSCD 北大核心 2013年第4期754-762,共9页
采用密度泛函理论(DFT)和ONIOM方法,研究了H-ZSM-5分子筛上二甲苯异构化机理.描述了中间体物种和过渡态的结构.反应物吸附和产物脱附对二甲苯异构化的反应趋势有重要影响.反应活化能的计算结果表明,在H-ZSM-5分子筛延伸的孔道结构中,异... 采用密度泛函理论(DFT)和ONIOM方法,研究了H-ZSM-5分子筛上二甲苯异构化机理.描述了中间体物种和过渡态的结构.反应物吸附和产物脱附对二甲苯异构化的反应趋势有重要影响.反应活化能的计算结果表明,在H-ZSM-5分子筛延伸的孔道结构中,异构化反应沿着生成间二甲苯的方向进行.但是较高的脱附能使生成的间二甲苯滞留在分子筛孔道中,其进一步异构化生成对二甲苯具有动力学优势.对二甲苯产物在分子筛孔道的酸中心上可选择性生成.在H-ZSM-5分子筛外表面,不受延伸孔道结构的静电限制时,二甲苯异构化生成间二甲苯产物,其可以很容易从活性位上脱附.非选择性异构化降低了对二甲苯的选择性.因此,对H-ZSM-5分子筛外表面改性能够抑制二甲苯的非选择性异构化,因此限制了反应在分子筛孔道中进行,提高了对二甲苯的选择性.二甲苯异构化相对反应速率常数的计算结果也表明,在分子筛外表面上,生成间二甲苯的异构化反应速率较快.升高反应温度会降低对二甲苯的选择性. 展开更多
关键词 异构化机理 二甲苯 密度泛函理论 ONIOM H-ZSM-5
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