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Aggregation of Glycerol Induced by Carbon Nanotubes in Aqueous Solution and Its Influencing Factors

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Chemical Research in Chinese Universities 2015年第5期31卷 878-884页

作者： LIU Linlin ZHAO Dongxia yang zhongzhi School of Chemistry and Chemical Engineering Liaoning Normal University Dalian 116029 P. R. China

Carbon nanotubes（CNTs） have received wide application and investigation because of their unique electronic, chemical and mechanical properties. But the self-aggregation of CNTs limits their practical application and study. In order to disperse CNTs effectively, polymers, such as polyglycerol and its derivatives, are adopted as dispersants in view of their strong interaction with CNTs. In order to understand the interaction between CNTs and glycerol in water in detail, a series of simulations has been conducted to investigate the interaction between them and analyze the influences of CNTs diameter and temperature. All the analyses indicate that the glycerol molecules are prone to aggregate around CNTs with the addition of CNTs. This is mainly due to hydrophobic interaction. It is confirmed that this aggregation is influenced by CNTs diameter and the temperature to some degree. This work will establish the basis for the exploration of polyglycerol and its derivatives interacting with CNTs and provide an invaluable guide to seek for emergent dispersants for CNTs.

关键词： Single-walled carbon nanotube(SWCNT) for chemical simulation Molecular dynamics simulation Glycerol Spatial distribution function Groningen machine

Exploration of the potential acting on an electron within diatomic molecules

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Chinese Science Bulletin 2002年第8期47卷 635-640页

作者： ZHAO Dongxia GONG Lidong yang zhongzhi Department of Chemistry Liaoning Normal UniversityDalian 160029.China State Key Lab of Computational Chemistry Jilin UniversityChangchun 130023China

The potential acting on an electron within a molecule (PAEM) is formulated, and then calculated using the ab initio MELD program plus a separate calculation program in the RHF molecular orbital theory, finally the three-dimensional graphs of the potentials have been drawn. We have systematically investigated this kind of the potentials for a series of the diatomic molecules, such as HF, HCl, HBr, LiF, LiCl, and so on. The three-dimensional graph can clearly display the variation of the potential felt by an electron within a molecule and get a deeper understanding of the electronic motion and chemical bonding within a molecule.

关键词： diatomic molecule potential acting on an electron three-dimensional graph chemical bonding.

Molecular intrinsic characteristic contours of small organic molecules containing oxygen atom

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Chinese Science Bulletin 2003年第18期48卷 1943-1946页

作者： GONG Lidong ZHAO Dongxia yang zhongzhi Department of Chemistry Liaoning Normal UniversityDalian 116029China State Key Lab of Computational Chemistry Jilin UniversityChangchun 130023China

By utilizing the classical turning point of the electron movement, we have defined and computed the mo-lecular intrinsic characteristic contour (MICC) via the com-bination of the ab initio quantum chemistry computational method with the ionization potential measured by photo-electron spectroscopy experiment. In this paper, we calcu-lated the MICCs of several small organic molecules contain-ing oxygen atom for the first time. The three-dimensional pictures have been drawn, by performing a large number of calculations. The analysis on some characterized cross-sec-tions of the MICC can provide atomic spatial changing information in the process of forming a molecule.

关键词： molecular intrinsic characteristic contour potential acting on an electron within a molecule small organic molecules containing oxygen atom ionization potential molecular graph.

Mechanism of R&D network formation based on a network embeddedness game model

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Journal of Management Analytics 2015年第2期2卷 154-174页

作者： Junhua Qiao zhongzhi yang School of Finance and Business Shanghai Normal UniversityShanghai 200234China Antai College of Economics andManagement Shanghai Jiao Tong UniversityShanghai 200052China

This paper explains the mechanism of R&D network formation based on a game model of network *** describe the game relationship between a new member and an original R&D network,this game model is set up by introducing three factors:R&D efficiency of the new member,asymmetric information,and *** solving the game model,this paper analyzes their impact on the level of embeddedness and transaction cost within the *** results show that,during the formation of an R&D network,low efficiency and asymmetric information will do harm to the level of embeddedness and raise the transaction cost,while trust will have a complicated impact on them because of the probability of misplaced-trust.

关键词： embeddedness game level of embeddedness transaction cost asymmetric information misplaced-trust loss

Studies on Hydrolysis Mechanism of Anticancer Ruthenium Drug ImH[trans-Ru（Im）2Cl4] via ABEEMσπ Polarizable Force Field Combined with QM and MD-FEP

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Chemical Research in Chinese Universities 2017年第2期33卷 239-247页

作者： Li, Hui Zou, Huiyuan Liu, Linlin Zhao, Dongxia yang, zhongzhi School of Chemistry and Chemical Engineering Liaoning Normal University Dalian P. R. China

We used ABEEMon（atom-bond electronegativity equalization method） polarizable force field（ABEEMσπ PFF） method combined with QM and molecular dynamics-free energy perturbation（MD-FEP） methods to investigatethe function of water molecules in hydrolysis process of ImH[trans-Ru（Im）2Cl4]（ICR）. The activation free energiesobtained via MD-FEP calculation are in fair agreement with the experimental data. In addition, QM/MM（ABEEM）rationally describes the charge distributions and the electrostatic interaction between molecules. ABEEMσπ fluctua-ting charge model has the following good characteristics：（1） not only atomic charge regions but also σ,π bond andlone pair charge regions are explicitly represented for a molecule; （2） the region charges are geometry dependent andcalculated from time to time in the dynamic simulation without any iterative procedure so that its performance istime-saving compared with the Drude model and induced dipole model.

关键词： Atom-bond electronegativity equalization method(ABEEMσπ) polarizable force field Quantum mecha-nics/molecular mechanics(QM/MM) Molecular dynamics-free energy perturbation Hydrolysis mechanism Activationfree energy

A compartment model and numerical analysis of circulatory economy

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Journal of Management Analytics 2019年第1期6卷 88-105页

作者： zhongzhi yang Pengzhi Kong Boying Li Bo Chao Antai College of Economics and Management Shanghai Jiao Tong UniversityShanghaiPeople’s Republic of China College of MBA Shandong University of Finance and EconomicsJinanPeople’s Republic of China School of Political Science&International Relations Tongji UniversityShanghaiPeople’s Republic of China

This paper describes an industrial structure and its equation system of a circular economy for material circulation and builds a system dynamic model for resources recycling utilization based on Compartment Model Theory.A circulation multiplier and its computational formula are defined for measuring the efficiency of resources recycling *** simulated results indicate that the resources recycling utilization can not only realize the amount accumulation of natural resources and improve the resources recycling efficiency but can minimize discharges into natural environment by means of adjustment to each compartment parameter in the circular economy.

关键词： linear economy circular economy resources recycling utilization compartment model circulation multiplier

A new method for quick predicting the strength of intermolecular hydrogen bonds

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Science China Chemistry 2009年第2期52卷 153-160页

作者： SUN ChangLiang ZHANG Yan JIANG XiaoNan WANG ChangSheng yang zhongzhi Department of Chemistry Liaoning Normal UniversityDalian 116029China

A new method is proposed to quick predict the strength of intermolecular hydrogen *** method is employed to produce the hydrogen-bonding potential energy curves of twenty-nine hydro-gen-bonded *** calculation results show that the hydrogen-bonding potential energy curves obtained from this method are in good agreement with those obtained from MP2/6-31+G calculations by including the BSSE correction,which demonstrate that the method proposed in this work can be used to calculate the hydrogen-bonding interactions in peptides.

关键词： intermolecular hydrogen bonds hydrogen-bonded dimer hydrogen-bonding potential energy curves

Theory on the molecular characteristic contour (II)——Molecular intrinsic characteristic contours of several typical organic molecules

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Science China Chemistry 2005年第2期48卷 89-100页

作者： GONG Lidong, ZHAO Dongxia & yang zhongzhi Department of Chemistry, Liaoning Normal University, Dalian 116029, China Correspondence should be addressed to yang zhongzhi (email: zzyang@***) Department of Chemistry Liaoning Normal University Dalian China

The molecular intrinsic characteristic contour (MICC) is defined based on the clas-sical turning point of electron movement in a molecule. Three typical organic molecules, i.e. methane, methanol and formic acid, were employed as examples for detailed introduction of our method. Investigations on the cross-sections of MICC provide important information about atomic size changing in the process of forming molecules. The electron density distributions on the MICCs of these molecules were calculated and shown for the first time. Results showed that the electron density distribution on the MICC correlates closely with molecular chemical properties, and it provides a new insight into molecular boundary.

关键词： molecular intrinsic characteristic contour (MICC) potential acting on an electron in a molecule electron density organic molecules ab initio method.

Theoretical study on the hydration of hydrogen peroxide in terms of ab initio method and atom-bond electronegativity equalization method fused into molecular mechanics

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Frontiers of Chemistry in China 2011年第4期6卷 287-299页

作者： Chunyang YU Lidong GONG zhongzhi yang School of Chemistry and Chemical Engineering Liaoning Normal UniversityDalian 116029China

In this paper,the interaction between hydrogen peroxide(HP)and water were systemically studied by atom-bond electronegativity equalization method fused into molecular mechanics(ABEEM/MM)and ab initio *** results show that the optimized geometries,interaction energies and dipole moments of hydrated HP clusters HP(H_(2)O)_(n)(n=1–6)calculated by ABEEM/MM model are fairly consistent with the MP2/aug-cc-pVTZ//MP2/aug-cc-pVDZ *** ABEEM/MM results indicate that n=4 is the transition state structure from 2D planar structure to 3D network *** variations of the average hydrogen bond length with the increasing number of water molecules given by ABEEM/MM model agree well with those of ab initio ***,the radial distribution functions(RDFs)of water molecule around HP in HP aqueous solution have been analyzed in *** can be confirmed that HP is a good proton donor and poor proton acceptor in aqueous solution by analysis of the RDFs.

关键词： ABEEM/MM model ab initio calculation hydrogen peroxide water