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Molecular Structures and Mechanical Properties of Microbe Rapid Coagulation Natural Rubber 认领 引用 被引量：5
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作者 梁悦 黄茂芳 曾宗强 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第12期1810-1819,共10页
In this work,molecular structures,dynamic mechanical properties and glass transition temperatures of microbe coagulated natural rubber（NR） samples were analyzed by using pyrolysis gas chromatography-mass spectrometr... In this work,molecular structures,dynamic mechanical properties and glass transition temperatures of microbe coagulated natural rubber（NR） samples were analyzed by using pyrolysis gas chromatography-mass spectrometry（py-GC/MS）,rubber process analyzer（RPA） and dynamic mechanical thermal analysis（DMA）.And the cross-linked network structures and mechanical properties of the corresponding NR vulcanizates were further determined by using nuclear magnetic resonance（NMR） crosslink density spectrometer（XLDS-15） and universal testing machines.The results show that NR raw rubber produced by rapidly coagulated with microorganism exhibits a simple molecular structure composition and good dynamic mechanical properties,and the corresponding NR vulcanizates possess the aggregation structure of high cross-linked density,a high glass transition temperature of-61.5 ℃ and high mechanical properties（tensile strength reaches 25.2 MPa）,as compared with that coagulated with acetic acid. 展开更多
关键词 natural rubber microbial rapid coagulation pyrolysis-gas chromatography/mass spectrometry（py-GC/MS） molecular structures mechanical properties
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Theoretical Studies on the Molecular Structures and Thermodynamic Properties of Polychlorinated Fluorenes 认领 引用 被引量：3
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作者 曾小兰 张秀兰 +1 位作者 王岩 陈东辉 《Chinese Journal of Structural Chemistry》 SCIE CAS 2010年第4期647-654,共8页
Geometric structures of 135 polychlorinated fluorene （PCFR） molecules were optimized using density functional theory （DFT） at the B3LYP/6-311G＊＊ level and their thermodynamic properties in the ideal gas state we... Geometric structures of 135 polychlorinated fluorene （PCFR） molecules were optimized using density functional theory （DFT） at the B3LYP/6-311G＊＊ level and their thermodynamic properties in the ideal gas state were calculated. The relations of these thermodynamic properties with the number and position of chlorine atoms were also explored, from which the relative stability of PCFR congeners was theoretically proposed according to the magnitude of the relative standard Gibbs free energy of formation （Δr,fGθ）. The results show that the geometric configuration of PCFR isomers is determined by the position of chlorine atoms. There exist two types of intramolecular weak interactions, i.e., C–H···Cl and Cl···Cl interactions in PCFR molecules. The change of ΔfHθ and ΔfGθ of most stable PCFR isomers with increasing the number of chlorine atoms is different from that in most unstable PCFR congeners. The values of ΔfHθ and ΔfGθ for PCFR isomers with the same number of chlorine atoms strongly depend on the position of chlorine atoms and the relative stability of PCFR congeners is mainly determined by intramolecular delocalized π bond and Cl···Cl nuclear repulsive interaction. 展开更多
关键词 polychlorinated fluorenes （PCFRs） molecular structures thermodynamic properties relative stability density functional theory （DFT）
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Theoretical Studies on the Molecular Structures and Thermodynamic Properties of Polychlorinated Acenaphthylenes 认领 引用 被引量：2
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作者 曾小兰 张秀兰 +1 位作者 张义东 姜永 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第3期300-307,共8页
Geometric structures of 135 polychlorinated acenaphthylene （PCAC） molecules were optimized using density functional theory （DFT） at the B3LYP/6-311G^＊＊ level and some thermodynamic properties of them in the idea... Geometric structures of 135 polychlorinated acenaphthylene （PCAC） molecules were optimized using density functional theory （DFT） at the B3LYP/6-311G^＊＊ level and some thermodynamic properties of them in the ideal gas state were calculated. The relations of these thermodynamic properties with the number and position of chlorine atoms were also explored, from which the relative stability of PCAC congeners was theoretically proposed according to the magnitude of the relative standard Gibbs free energy of formation （△r,fGθ）. The results show that all PCAC isomers have planar geometric configuration. There exists intramolecular Cl···Cl weak interaction in some PCAC molecules. The change of △fHθ and fGθ of most stable PCAC isomers with increasing the number of chlorine atoms is different from that in the least stable PCAC congeners. The values of fHθ and fGθ for PCAC isomers with the same number of chlorine atoms show a strong dependence on the position of chlorine atoms and the relative stability of PCAC congeners has close relation with the intramolecular Cl···Cl nuclear repulsive interaction. 展开更多
关键词 polychlorinated acenaphthylenes （PCACs） molecular structures thermodynamicproperties relative stability density functional theory （DFT）
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Design of the Metal Precursors Molecular Structures in Impregnating Solutions for Preparation of Efficient Ni Mo/Al_2O_3 Hydrodesulfurization Catalysts 认领 引用 被引量：13
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作者 Li Huifeng Li Mingfeng +2 位作者 Chu Yang Liu Feng Nie Hong 《China Petroleum Processing & Petrochemical Technology》 CAS 2015年第4期37-45,共9页
The molecular structures of metal precursors in the impregnating solution were designed so as to prepare efficient Ni Mo/Al_2O_3 hydrodesulfurization(HDS) catalysts. At first, five typical impregnating solutions were ... The molecular structures of metal precursors in the impregnating solution were designed so as to prepare efficient Ni Mo/Al_2O_3 hydrodesulfurization(HDS) catalysts. At first, five typical impregnating solutions were designed; the existing metal precursors, such as [Mo4(citrate)2O11]4--like, [P2Mo18O62]6--like and [P2Mo5O23]6--like species in the solutions were confirmed by laser Raman spectroscopy(LRS). The UV-Vis spectra results indicated that the solutions containing both phosphoric acid and citric acid could change the existing form of nickel species. Five corresponding Ni Mo/Al_2O_3 catalysts were prepared by the incipient wetness impregnation method. The LRS analysis results of dried catalysts showed that the above metal precursors could be partly retained on alumina support after impregnation and drying, although the interface reaction between different metal precursors and alumina support unavoidably took place. Then the catalysts were sulfided and characterized by N2 physisorption, TEM and XPS analyses. The results showed that different metal precursors in impregnating solution could mainly result in the difference in both the morphology of(Ni)Mo S2 slabs and the promoting effect of Ni species. The catalyst prepared mainly with [P2Mo5O23]6--like species used as precursors exhibited worse dispersion of(Ni)Mo S2 slabs and lower ratio of Ni–Mo–S active phases than the one with [Mo4(citrate)2O11]4--like species. Promisingly, the catalyst prepared with co-existing [Mo4(citrate)2O11]4--like, [P2Mo18O62]6--like and [P2Mo5O23]6--like species showed better hydrodesulfurization activity for 4,6-DMDBT thanks to its more well-dispersed Ni–Mo–S active phases. 展开更多
关键词 molecular structures of metal precursors impregnating solution citric acid phosphorous hydrodesulfurization
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Degradation of neonicotinoids with different molecular structures in heterogeneous peroxymonosulfate activation system through different oxidation pathways 认领 引用 被引量：1
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作者 Ruonan Guo Heng Zhang +3 位作者 Changsheng Guo Ningqing Lv Beidou Xi Jian Xu 《Chinese Chemical Letters》 SCIE CAS CSCD 2024年第9期331-339,共9页
The elimination of neonicotinoids(NEOs)from water has been a research priority due to their threats to human health and ecosystems.In this study,we established the heterogeneous peroxymonosulfate(PMS)activation system... The elimination of neonicotinoids(NEOs)from water has been a research priority due to their threats to human health and ecosystems.In this study,we established the heterogeneous peroxymonosulfate(PMS)activation system using manganese catalyst(Mn NC)and cobalt catalyst(Co NC)to trigger the nonradical oxidation and synergistic oxidation pathway,respectively to remove NEOs.The results showed that the nonradical oxidation system exhibited superior NEOs degradation capability.The composition of organic pollutants in wastewater significantly impacted subsequent degradation processes.The charge distribution and reaction sites of various NEOs were analyzed using density functional theory(DFT)calculations,and it demonstrated the electron distribution and activity of NEOs were significantly influenced by the type and number of substituents.Nitro group(–NO2)and cyanide group(–C≡N)were identified as strong electron-withdrawing groups and prone to be attacked by negatively charged radicals.The transformation of NEOs was analyzed,and result showed that the C and N sites adjacent to the nitro group and cyanide group were more susceptible to oxidation attacks.S and N atoms,which possess strong electronegativity and high electron cloud density,were identified as key active sites in the degradation pathway.The outcomes of this study provide valuable guidance for the oriented regulation of oxidation pathways towards efficient removal of NEOs in water. 展开更多
关键词 Fenton-like processes Molecular structure Neonicotinoids Nonradical oxidation Degradation pathway
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INFLUENCE OF MOLECULAR STRUCTURES OF SECONDARY AMINE TERMINATED POLY(ESTER-AMINE)S ON THE CURING PERFORMANCE WITH EPOXY RESIN 认领 引用 被引量：1
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作者 Li-ming Tang Ji Feng Yu Wang 《Chinese Journal of Polymer Science》 SCIE EI CAS 2007年第6期545-553,共9页
Five secondary amine terminated poly(ester-amine)s(defined as PEA)with controlled molecular structures were synthesized through reacting excessive piperazine with phthalicdiglycol diacrylate(PDDA)and 1,1,1-trimethylol... Five secondary amine terminated poly(ester-amine)s(defined as PEA)with controlled molecular structures were synthesized through reacting excessive piperazine with phthalicdiglycol diacrylate(PDDA)and 1,1,1-trimethylolpropane triacrylate(TMPTA)at a constant secondary amine/acrylate group ratio of 1.5/1 and at different PDDA/TMPTA molar ratios.Both IR and^1H-NMR spectra indicated that all acrylate groups were consumed in the reaction,based on which the structural parameters were calculated from the^1H-NMR spectra.With decreasing PDDA/TMPTA ratio,the content of secondary amine,degree of branching,molecular weight,Tg and Td increased accordingly.These polymers were further used as both crosslinkers and flexibilizers for a linear epoxy resin E51 to form cured films under ambient condition.The gel content,relative hardness and Tg of the resulting films increased as PEA molecules changed from linear to highly branching structures.Due to the flexibility of PEA molecules,all the films possessed excellent mechanical performance. 展开更多
关键词 Poly(ester-amine) Molecular structure Epoxy resin Cured film.
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Photo-Induced Intermolecular Electron Transfer-Effect of Acceptor Molecular Structures 认领 引用
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作者 Wei Zhang Xiao-song Liu +3 位作者 Lin Yan Gang-bei Zhu Zan-hao Wang Yan-qiang Yang 《Chinese Journal of Chemical Physics》 SCIE EI CAS CSCD 2018年第6期772-778,733,共7页
Photo-induced electron transfer versus molecular structure of acceptors is investigated using ultrafast time-resolved transient grating spectroscopy. Typical laser dyes Rhodamine 101 (Rh101) and Rhodamine 6G (Rh6G) in... Photo-induced electron transfer versus molecular structure of acceptors is investigated using ultrafast time-resolved transient grating spectroscopy. Typical laser dyes Rhodamine 101 (Rh101) and Rhodamine 6G (Rh6G) in electron donor solvent-aniline are adopted as the objects. The forward electron transfer time constant from aniline to the excited singlet state of two Rhodamine dyes and subsequent back electron transfer from two dyes to aniline are measured. The experimental results denote that Rh6G presents faster electron transfer rates with aniline in both forward electron transfer and back electron transfer processes. With chemical calculation and qualitative analysis, it is found that the flexible molecular geometry of Rh6G leads to stronger electron coupling with donor solvent and further gives rise to larger electron transfer rates. 展开更多
关键词 Electron transfer Molecular structure Back electron transfer
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DFT Study on Molecular Structures and ROS Scavenging Mechanisms of Novel Antioxidants from Lespedeza Virgata 认领 引用
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作者 李敏杰 张良苗 +1 位作者 刘卫霞 陆文聪 《Chinese Journal of Chemical Physics》 SCIE EI CAS CSCD 2011年第2期173-180,I0003,共8页
The molecular structure and radical scavenging activity of three novel antioxidants from Lespedeza Virgata, lespedezavirgatol, lespedezavirgatal, and lespedezacoumestan, have been studied using density functional theo... The molecular structure and radical scavenging activity of three novel antioxidants from Lespedeza Virgata, lespedezavirgatol, lespedezavirgatal, and lespedezacoumestan, have been studied using density functional theory with the B3LYP and BhandHLYP methods. The optimized geometries of neutral, radical cation, radical and anion forms were obtained at the B3LYP/6-31G（d） level, in which it was found that all the most stable conformations contain intramolecular hydrogen bonds. The same results were obtained from the MP2 method. The homolytic O-H bond dissociation enthalpy and the adiabatic ionization potential of neutral and anion forms for the three new antioxidants and adiabatic electron affinity and H-atom affinity for hydroxyl radical, superoxide anion radical, and hydrogen peroxide radical were determined both in gas phase and in aqueous solution using IEF-PCM and CPCM model with UAHF or Bondi cavity. The antioxidant activities and reactive oxygen species scavenging mechanisms were then discussed, and the results obtained from different methods are consistent. Furthermore, the antioxidant activities are consistent with the experimental findings of the compounds under investigation. 展开更多
关键词 Molecular structure Reactive oxygen species scavenging mechanism Novel antioxidant Density functional theory
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Theoretical Studies on the Molecular Structures and Thermodynamic Properties of Polychlorinated Fluoranthenes 认领 引用
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作者 曾小兰 王红军 +1 位作者 王岩 王慧娟 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2012年第4期539-549,共11页
DFT-B3LYP/6-311G＊＊ method has been used to optimize molecular geometric structures of 527 polychlorinated fluoranthene（PCFRT） congeners and calculate their thermo-dynamic properties in the ideal gas state,such as ... DFT-B3LYP/6-311G＊＊ method has been used to optimize molecular geometric structures of 527 polychlorinated fluoranthene（PCFRT） congeners and calculate their thermo-dynamic properties in the ideal gas state,such as heat capacity at constant volume（Cv）,entropy（S）,standard enthalpy of formation（ΔfH） and standard Gibbs free energy of formation（ΔfG）.The relations of Cv,S,ΔfH and ΔfG with the number and position of chlorine atoms have also been explored,from which the relative stability of PCFRT congeners was theoretically proposed according to the magnitude of the relative standard Gibbs free energy of formation（Δr,fG）.It was found that some of the PCFRT isomers are in a nonplanar configuration and there are intramolecular Cl…Cl weak interactions in some of the isomers.With increasing the number of chlorine atoms,the values of ΔfH and ΔfG of the most stable PCFRT isomers decrease initially and then increase.The values of ΔfH and ΔfG of PCFRT congeners with the same number of chlorine atoms show a strong dependence on the positions of chlorine atoms.The relative thermodynamic stability of PCFRT isomers is determined mainly by intramolecular adjacent Cl…Cl nuclear repulsive interaction between Cl atoms at two different six-membered rings.Most PCFRT congeners are easier to form thermodynamically than their parent compound. 展开更多
关键词 polychlorinated fluoranthene（PCFRT） molecular structure thermodynamic property relative stability density functional theory（DFT）
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C-H…O Hydrogen Bonds and π…π Interaction and the Crystal and Molecular Structures of 3-Nitro-benzylideneaniline-methyl-2’ 认领 引用 被引量：2
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作者 胡志辉 黄忠林 张德纯 《Chinese Journal of Structural Chemistry》 SCIE CAS 北大核心 2004年第4期376-380,共5页
The title compound (C14H12N2O2, Mr = 240.26) crystallizes in the monoclinic system, space group P21/a with a = 7.394(1), b = 21.334(3), c = 7.423(1) ? b = 89.82(1)? V = 1170.8(3) ?, Z = 4, Dc = 1.363 g/cm3, m(MoKa) = ... The title compound (C14H12N2O2, Mr = 240.26) crystallizes in the monoclinic system, space group P21/a with a = 7.394(1), b = 21.334(3), c = 7.423(1) ? b = 89.82(1)? V = 1170.8(3) ?, Z = 4, Dc = 1.363 g/cm3, m(MoKa) = 0.93 cm-1 and F(000) = 504.00. The final R and wR are 0.0440 and 0.1370 for 2153 observed reflections (I > 2s(I)), respectively. The dihedral angle between the two phenyl rings is 52.9 and that between the NO2 group and its attached ring is 3.0. In the crystal, molecules are stacked along [100] through p…p interactions. The CH…O hydrogen bond (3.403 ? 120.4? laterally connects the stacks along [010] to form networks (001) which are further anti- parallelly connected by CH…O (3.382 ? 142.9) and p…p interactions extending along [001]. Also presented here is a brief study on the CH…O hydrogen bonds in nitro-substituted benzyl-ideneanilines which can be classified into five types, namely, )5(12R, )4(21R, )8(22R, )6(12R and )7(22R, with the first three occurring more often. 展开更多
关键词 nitro-benzylideneaniline-methyl-2’ Schiff base C-H…O hydrogen bonds π…π interaction molecular structure crystal structure
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Rotational Spectra and Molecular Structures of Ethylanilines 认领 引用
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作者 Juan Wang Sven Herbers +4 位作者 Philipp Buschmann Kevin Lengsfeld Jens-Uwe Grabow Gang Feng Qian Gou 《Chinese Journal of Chemical Physics》 SCIE EI CAS CSCD 2020年第1期119-124,I0034-I0076,共6页
The molecular structures of three ethylanilines,ortho-,meta-and para-ethylaniline,have been obtained by means of Fourier-transform microwave spectroscopy.Rotational spectra of all three molecules display the nuclear q... The molecular structures of three ethylanilines,ortho-,meta-and para-ethylaniline,have been obtained by means of Fourier-transform microwave spectroscopy.Rotational spectra of all three molecules display the nuclear quadrupole hyperfine structures arising from the 14N nucleus.Comparison of the determined structures allows a direct study of the influence of the position of the ethyl substituent on the structure of the amino group communicated through the phenyl ring. 展开更多
关键词 Rotational spectroscopy Molecular structure Supersonic expansion Quadrupole coupling effect
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Crystal and Molecular Structures of Two Derivatives of 1, 3a, 5-Trisubstituted-3a ,4,5,11-Tetrahydro-1,2,4-Oxadiazolino[5,4-d] [1, 5]Benzothiazepine 认领 引用
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作者 JIANG Li-hong, LIU Shen-ping and LI Gen-pei WU Hai-tao and JIN Sheng 《Chemical Research in Chinese Universities》 SCIE CAS 1992年第3期247-252,共6页
The structures of two derivatives of the title compound [C24H22N2OS, Mr = 386. 5 for (1); C25H22N2O3S, Mr = 430. 5 for (2)] were determined by using X-ray single-crystal strcuture analysis method. The final discrepanc... The structures of two derivatives of the title compound [C24H22N2OS, Mr = 386. 5 for (1); C25H22N2O3S, Mr = 430. 5 for (2)] were determined by using X-ray single-crystal strcuture analysis method. The final discrepancies are R = 0. 071 and 0. 077, respectively, for the reflections measured on a four-circle diffractometer. The space group for compound (1) is P bca with a=1. 6639(4), b=2.0286(3), c= 1.1742(1) nm, V = 3. 964(1) nm3, F(000) = 1632 e, Z=8; and (2) belongs to P21 space group, and the cell dimensions are a=1. 1115(4), b=0. 8932(7), c=2. 186(3) nm, β=97. 52 (1)°? V=2.151(4) nm3, F(000) = 904 e, Z=4.The molecular backbones are very similar, each is a tricyclic system. The central seven-membered ring is in a twisted-boat conformation, and is cis-fused to 1,2,4-oxa-diazolino ring, while the latter moiety is in an envelope form. There are conjugated but non-coplanar effects in each structure. All bond lengths and angles in the molecules are normally acceptable. The crystal structure on the whole is completely stabilized by Van der Waals interactions. 展开更多
关键词 Crystal structure Molecular structure Benzothiazepine
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From tailorable aluminum molecular rings to high-connectivity metal cluster-based COFs 认领 引用
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作者 Lin Geng Wei-Hui Fang 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2026年第2期4-6,共3页
Covalent organic frameworks(COFs),a class of crystalline porous materials interconnected by covalent bonds,have garnered significant attention due to their highly designable molecular structures,high specific surface ... Covalent organic frameworks(COFs),a class of crystalline porous materials interconnected by covalent bonds,have garnered significant attention due to their highly designable molecular structures,high specific surface areas,and precisely tunable pore environments. 展开更多
关键词 tailorable aluminum molecular rings covalent organic frameworks cofs highly designable molecular structures crystalline porous materials molecular structureshigh high connectivity metal cluster based covalent organic frameworks covalent bonds covalent bondshave
Polarization Control in High Harmonic Generation Using Molecular Structures in Nonaligned Molecules 认领 引用
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作者 Jie Long Xiaosong Zhu +5 位作者 Chunyang Zhai Wenqing Li Wanzhu He Lixin He Pengfei Lan Peixiang Lu 《Ultrafast Science》 EI CSCD 2025年第2期31-41,共11页
The symmetry of the target system plays a decisive role in the polarization of high harmonic generation(HHG).Molecules breaking the isotropic symmetry can be utilized to manipulate HHG polarization,but it has long bee... The symmetry of the target system plays a decisive role in the polarization of high harmonic generation(HHG).Molecules breaking the isotropic symmetry can be utilized to manipulate HHG polarization,but it has long been believed that prealignment is necessary to manifest the microscopic molecular structural effect within the macroscopic ensemble.In this work,we show that the molecular structural effect can be exploited in nonaligned molecular ensembles with appropriate 2-dimensional driving fields,despite the ensembles exhibiting isotropic macroscopic symmetry.The feasibility of this scheme is comprehensively elaborated with a multiscale theory from the perspective of symmetry breaking and is experimentally validated employing bichromatic counterrotating circularly polarized driving fields as an example.By varying the intensity ratio of the bichromatic components,substantially chiral high harmonics are generated from nonaligned molecules associated with the highest HHG efficiency,where,by contrast,the spectral chirality is nearly zero from the reference atom.Remarkably,we observe a simultaneous enhancement of both the chirality and yield of the harmonics from CO2,overcoming a commonly observed trade-off of the HHG efficiency for higher spectral chirality.Our findings hold the potential for a straightforward and robust pathway toward attosecond light sources with high brightness and large ellipticity. 展开更多
关键词 target system high harmonic generation symmetry breaking high harmonic generation hhg molecules breaking isotropic symmetry microscopic molecular structural effect molecular structures polarization control molecular structural effect
Tailoring the molecular structure of cross-linked poly(ethylene oxide)membranes for enhanced CO2 permeation 认领 引用
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作者 Meigui He Mengfan Ren +3 位作者 Jianmin Zhang Zhengkun Liu Jing Zhao Wanqin Jin 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2026年第5期1-8,共8页
Cross-linked poly(ethylene oxide)(PEO)is a prominent polymer material for CO2 capture,owing to its high density of ether groups and amorphous structure.However,the epoxy ring-opening polymerization reaction involve... Cross-linked poly(ethylene oxide)(PEO)is a prominent polymer material for CO2 capture,owing to its high density of ether groups and amorphous structure.However,the epoxy ring-opening polymerization reaction involved in synthesizing cross-linked PEO generates a significant number of hydroxyl groups,which promote the formation of interchain hydrogen bonds and increase resistance to gas permeation.In this study,we modified the molecular structure of cross-linked PEO by introducing mono-amino-terminated molecules into the reaction system of bis-epoxy-terminated and bis-aminoterminated PEO.This approach increases the proportion of highly mobile dangling chains within the cross-linked PEO network.Additionally,the methyl groups on the mono-amino-terminated molecules disrupt the formation of interchain hydrogen bonds,further enhancing polymer chain mobility.As a result,the free volume fraction of the membrane can be significantly increased,leading to simultaneous improvements in CO2 solubility and diffusivity.Consequently,the modified membrane achieves a CO2 permeability 2.25 times that of the pristine membrane.The membrane demonstrates stable performance over a 280-h long-term test,exhibiting a CO2 permeability of approximately 415 Barrer(1 Barrer=3.35×10-16mol·(m·s·Pa)-1)and a CO2/N2 selectivity of around 34 for CO2/N2 mixed gas separation. 展开更多
关键词 Poly(ethylene oxide)membrane Molecular structure Cross-linking CO2permeation
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Molecular structure and fatty acyl chain length-driven differences in digestive fate and intestinal cellular uptake:A comparative study of natural and structured triacylglycerols 认领 引用
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作者 Yandan Wang Qianqian Bi +4 位作者 Lei Wang Dan Yao Lingzhi Cheong Xingguo Wang Wei Wei 《Grain & Oil Science and Technology》 EI CAS 2026年第2期107-114,共8页
This study utilized a simulated in vitro dynamic digestion model for infants,combined with lipidomics technology and a Caco-2 cell model,to systematically investigate the effects of triacylglycerol molecular structure... This study utilized a simulated in vitro dynamic digestion model for infants,combined with lipidomics technology and a Caco-2 cell model,to systematically investigate the effects of triacylglycerol molecular structure and fatty acyl chain length in lipids on lipolysis and cellular uptake.The results indicated that medium-and long-chain triacylglycerols(MLCT)exhibited higher lipolysis efficiency during gastrointestinal digestion,with a greater final lipolysis degree and higher free fatty acid release compared to the physical mixture of MCT/LCT.Moreover,MLCT significantly promoted the expression of genes related to lipid uptake and transport(CD36,FABP4,and SLC27A4)in intestinal cells.The composition of the digestion products of MLCT was highly correlated with its initial triacylglycerol structure.While providing medium-chain fatty acids,it can effectively release long-chain fatty acids,which better meets the physiological needs of lipid digestion and absorption in infants.This study provides a scientific basis for the precise application of MLCT as a functional lipid in infant formula. 展开更多
关键词 Molecular structure Medium-and long-chain triacylglycerol Digestive fate Absorption Molecular species
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Nucleotide Relative Molecular Similarity within Anti-Emetic/Pro-Kinetic Drug Structures 认领 引用
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作者 Wynford Robert Williams 《Journal of Biosciences and Medicines》 2025年第1期215-229,共15页
The physiology of the central and enteric nervous systems and gastric muscle contributes to the complexities encountered in the research and clinical management of gastroparesis. A wide range of prescription drugs tar... The physiology of the central and enteric nervous systems and gastric muscle contributes to the complexities encountered in the research and clinical management of gastroparesis. A wide range of prescription drugs target the underlying neurotransmitter imbalances and adjust nucleotide levels in appropriate tissues, but treatment is unsatisfactory, as our understanding of the condition is far from complete. In this study, computational software is used to focus on the adenine nucleotide, ATP, as a comparative template for the structures of drugs used in gastroparesis treatment. The results demonstrate that muscarinic, dopamine, serotonin (5-HT) and histamine receptor ligand classes relate structurally and differentially to the molecular structure of ATP. In these neurotransmitter classes, compounds do not target cell membrane receptor G-protein signal transduction in a manner that provides a single mechanism for improving gastroparesis symptoms. The exploration of alternative nucleotide-based deficiencies of KATP channels, Na+/K+ATPases and guanine nucleotide directed nitrergic mechanisms should enhance our experimental approach to understanding this condition. 展开更多
关键词 Gastroparesis Adenine Nucleotides Neurotransmitter Agents Molecular Structure
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Enhancing quantitative structure-property relationship models by integrating complete molecular structure with deep learning 认领 引用
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作者 Bo Ouyang Dian Zhang +2 位作者 Zhe Chen Zhao-Quan Wen Zheng-Hong Luo 《ENGINEERING Chemical Engineering》 SCIE EI CAS CSCD 2026年第3期13-23,共11页
Traditional quantitative structure-property relationship(QSPR)methods rely on molecular descriptors to quantify molecular structures and establish correlations with physical properties.In this study,we propose an appr... Traditional quantitative structure-property relationship(QSPR)methods rely on molecular descriptors to quantify molecular structures and establish correlations with physical properties.In this study,we propose an approach that incorporates complete molecular structures to refine traditional QSPR methods and improve predictive accuracy.The supercritical properties used for modeling are collected from the literature.Molecular structures are optimized using density functional theory,from which molecular descriptors are derived.Both the structures and descriptors serve as inputs to the models developed in this work.Three models are constructed:a traditional artificial neural network model,a ResNet model,and a convolutional neural network(CNN)-enhanced model.Comparison with the JOBACK method shows that the CNN-enhanced model achieves higher predictive accuracy,whereas the ResNet model,which relies solely on molecular structures,suffers from pronounced overfitting. 展开更多
关键词 quantitative structure-property relationship supercritical properties artificial neural network molecular structure convolutional neural network
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Secondary ligand engineering of nanoclusters:Effects on molecular structures,supramolecular aggregates,and optical properties 认领 引用 被引量：7
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作者 Xiao Wei Ying Lv +4 位作者 Honglei Shen Hao Li Xi Kang Haizhu Yu Manzhou Zhu 《Aggregate》 CAS 2023年第1期277-284,共8页
Developing new templates to evaluate the ligand engineering effect in manipulating nanoclusters from both molecular and supramolecular aspects remains highly desired in cluster science because it allows for an in-dept... Developing new templates to evaluate the ligand engineering effect in manipulating nanoclusters from both molecular and supramolecular aspects remains highly desired in cluster science because it allows for an in-depth understanding of structure-property correlations.We herein presented the secondary ligand(i.e.,the phosphine ligand)engineering based on an Ag29 nanocluster template and its dual effects on intracluster structures and intercluster aggregates.The“dissociationcombination equilibrium”of phosphine ligands on the nanocluster surface was controlled by tailoring the C-H…πinteractions within the ligand shell,which led to the fabrication of a family of[Ag29(BDT)12(PR3)x]3-nanoclusters.On the molecular level,the dissociation of phosphine ligands contracted the nanocluster framework,while the overall configuration of[Ag29(BDT)12]3-was retained.On the supramolecular level,the complete dissociation of phosphine ligands yielded a bare nanocluster,which followed a chiral crystallization mode,and its crystals displayed high optical activity,derived from circular dichroism and circularly polarized luminescence characterizations.Overall,this work presents the peripheral ligand effects in directionally controlling intracluster configurations and intercluster aggregations,which hopefully benefit future design and preparation of new nanoclusters or cluster-based nanomaterials with customized structures and performances. 展开更多
关键词 precise nanocluster ligand engineering molecular structure supramolecular aggregate optical property
Effect of cis/trans molecular structures on pyrolysis performance and heat sink of decalin isomers 认领 引用 被引量：1
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作者 Qing Liu Kang Xue +5 位作者 Tinghao Jia Zhouyang Shen Zehao Han Lun Pan Ji-Jun Zou Xiangwen Zhang 《Frontiers of Chemical Science and Engineering》 SCIE EI CSCD 2024年第1期51-60,共10页
Decalin is considered as an important compound of high-energy-density endothermic fuel,which is an ideal on-board coolant for thermal management of advanced aircraft.However,decalin contains two isomers with a tunable... Decalin is considered as an important compound of high-energy-density endothermic fuel,which is an ideal on-board coolant for thermal management of advanced aircraft.However,decalin contains two isomers with a tunable composition,and their effects on the pyrolysis performance,such as the heat sink and coking tendency have not been demonstrated.Herein,we investigated the pyrolysis of decalin isomers,i.e.,cis-decalin,trans-decalin and their mixtures(denoted as mix-decalin),in order to clarify the effects of the cis-rans-structures on the pyrolysis performance of decalin fuels.The pyrolysis results confirmed that conversion of the tested fuels(600–725℃,4 MPa)decreased in the order cis-decalin>mix-decalin>trans-decalin.Detailed analyses of the pyrolysis products were used to compare the product distributions from cis-decalin,mix-decalin and trans-decalin,and the yields of some typical components(such as cyclohexene,1-methylcyclohexene,benzene and toluene)showed significant differences,which could be ascribed to deeper cracking of cis-decalin.Additionally,the heat sinks and coking tendencies of the decalins decreased in the order cis-decalin>mix-decalin>trans-decalin.This work demonstrates the relationship between the cisrans structures and the pyrolysis performance of decalin,which provides a better understanding of the structure-activity relationships of endothermic hydrocarbon fuels. 展开更多
关键词 endothermic fuel decalin pyrolysis heat sink molecular structure
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