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Shuping Zhuo - One of the best experts on this subject based on the ideXlab platform.

  • is there any group additive rules in the calculation of electron correlation energies of long straight chain Alkane molecules
    Journal of Chemical Physics, 2004
    Co-Authors: Shuping Zhuo, Weijiang Si, Guanzhi Ju
    Abstract:

    According to the definition in the text, the correlation energy of 1sC2 of carbon atoms, the primary and secondary C–H bonding electron pairs in some CH3, CH2 fragments and CH3(CH2)mCH3 (m=1–5) linear Alkane molecules are calculated and analyzed. The transferability of the correlation energies of these electron pairs in the linear Alkanes is investigated. The results indicate that the correlation energy of 1sC2 is perfectly transferable in the respective methyl and methylene groups, while the correlation energies of the primary and secondary C–H bonding electron pairs are approximately transferable in methyl and methylene groups. The analysis of the results of group correlation energy shows that both of the correlation energies of methyl and methylene groups are transferable in these linear Alkanes. The correlation energies of methylene group in CH3(CH2)mCH3 (m=1–5) molecules are slightly decreasing showing a converging trend to a “standard” methylene group in linear Alkanes. The excellent fitting relatio...

  • Is there any group additive rules in the calculation of electron correlation energies of long straight chain Alkane molecules
    The Journal of chemical physics, 2004
    Co-Authors: Shuping Zhuo, Jichong Wei
    Abstract:

    According to the definition in the text, the correlation energy of 1s2C of carbon atoms, the primary and secondary C-H bonding electron pairs in some CH3, CH2 fragments and CH3(CH2)mCH3 (m=1-5) linear Alkane molecules are calculated and analyzed. The transferability of the correlation energies of these electron pairs in the linear Alkanes is investigated. The results indicate that the correlation energy of 1s2C is perfectly transferable in the respective methyl and methylene groups, while the correlation energies of the primary and secondary C-H bonding electron pairs are approximately transferable in methyl and methylene groups. The analysis of the results of group correlation energy shows that both of the correlation energies of methyl and methylene groups are transferable in these linear Alkanes. The correlation energies of methylene group in CH3(CH2)mCH3 (m=1-5) molecules are slightly decreasing showing a converging trend to a "standard" methylene group in linear Alkanes. The excellent fitting relationship between the total correlation energy and the number of methylene groups of the linear Alkanes shows that the total correlation energy is a linear function of the number of methylene groups, which means that the total correlation energies of large linear Alkanes can be reproduced and predicted by counting the numbers of methylene groups. In this way, total correlation energy of large linear Alkane molecule can be approximately calculated using this simple group additive scheme with substantial saving in computational time.

Jichong Wei - One of the best experts on this subject based on the ideXlab platform.

  • Is there any group additive rules in the calculation of electron correlation energies of long straight chain Alkane molecules
    The Journal of chemical physics, 2004
    Co-Authors: Shuping Zhuo, Jichong Wei
    Abstract:

    According to the definition in the text, the correlation energy of 1s2C of carbon atoms, the primary and secondary C-H bonding electron pairs in some CH3, CH2 fragments and CH3(CH2)mCH3 (m=1-5) linear Alkane molecules are calculated and analyzed. The transferability of the correlation energies of these electron pairs in the linear Alkanes is investigated. The results indicate that the correlation energy of 1s2C is perfectly transferable in the respective methyl and methylene groups, while the correlation energies of the primary and secondary C-H bonding electron pairs are approximately transferable in methyl and methylene groups. The analysis of the results of group correlation energy shows that both of the correlation energies of methyl and methylene groups are transferable in these linear Alkanes. The correlation energies of methylene group in CH3(CH2)mCH3 (m=1-5) molecules are slightly decreasing showing a converging trend to a "standard" methylene group in linear Alkanes. The excellent fitting relationship between the total correlation energy and the number of methylene groups of the linear Alkanes shows that the total correlation energy is a linear function of the number of methylene groups, which means that the total correlation energies of large linear Alkanes can be reproduced and predicted by counting the numbers of methylene groups. In this way, total correlation energy of large linear Alkane molecule can be approximately calculated using this simple group additive scheme with substantial saving in computational time.

Guanzhi Ju - One of the best experts on this subject based on the ideXlab platform.

  • is there any group additive rules in the calculation of electron correlation energies of long straight chain Alkane molecules
    Journal of Chemical Physics, 2004
    Co-Authors: Shuping Zhuo, Weijiang Si, Guanzhi Ju
    Abstract:

    According to the definition in the text, the correlation energy of 1sC2 of carbon atoms, the primary and secondary C–H bonding electron pairs in some CH3, CH2 fragments and CH3(CH2)mCH3 (m=1–5) linear Alkane molecules are calculated and analyzed. The transferability of the correlation energies of these electron pairs in the linear Alkanes is investigated. The results indicate that the correlation energy of 1sC2 is perfectly transferable in the respective methyl and methylene groups, while the correlation energies of the primary and secondary C–H bonding electron pairs are approximately transferable in methyl and methylene groups. The analysis of the results of group correlation energy shows that both of the correlation energies of methyl and methylene groups are transferable in these linear Alkanes. The correlation energies of methylene group in CH3(CH2)mCH3 (m=1–5) molecules are slightly decreasing showing a converging trend to a “standard” methylene group in linear Alkanes. The excellent fitting relatio...

Yu Shen - One of the best experts on this subject based on the ideXlab platform.

  • Straight chain Alkane-assisted synthesis of mesoporous silica
    Materials Letters, 2012
    Co-Authors: Haidong Zhang, Yu Shen
    Abstract:

    Abstract Unique mesoporous silica materials are synthesized with different straight chain Alkanes, n-dodecane, n-decane and n-hexane. As swelling agents, these straight Alkanes exhibit comparable swelling effect on the nano-sized channels of these mesoporous silica materials and thus the pore size of these silica materials varies in a narrow range from 10 nm to 12 nm. However, these straight chain Alkanes result in variable mesostructures and morphologies of final products, reflecting remarkable different self-assembly routes for the P123 micelles in different P123–H 2 O–Alkane systems. Silica nanotube bundles can be obtained with n-dodecane while hexagonally ordered silica material in alternating and bumpy morphology is synthesized with n-decane. If n-hexane is used, mesostructure cellar foam is successfully synthesized.

Haidong Zhang - One of the best experts on this subject based on the ideXlab platform.

  • Novel Mesoporous Silica Materials with Hierarchically Ordered Nanochannel: Synthesis with the Assistance of Straight-Chain Alkanes and Application
    Journal of Chemistry, 2016
    Co-Authors: Haidong Zhang
    Abstract:

    The Straight-Chain Alkane-assisted synthesis of hierarchical mesoporous silica materials (MSM) results in variable mesostructures and morphologies due to remarkably different self-assembly routes of template agent from those without the assistance of Straight-Chain Alkanes. The textural properties, particularly pore size, channel structure, morphology, and hierarchical structure of those MSM make them demonstrate peculiar effects in the immobilization of homogeneous catalysts.

  • Straight chain Alkane-assisted synthesis of mesoporous silica
    Materials Letters, 2012
    Co-Authors: Haidong Zhang, Yu Shen
    Abstract:

    Abstract Unique mesoporous silica materials are synthesized with different straight chain Alkanes, n-dodecane, n-decane and n-hexane. As swelling agents, these straight Alkanes exhibit comparable swelling effect on the nano-sized channels of these mesoporous silica materials and thus the pore size of these silica materials varies in a narrow range from 10 nm to 12 nm. However, these straight chain Alkanes result in variable mesostructures and morphologies of final products, reflecting remarkable different self-assembly routes for the P123 micelles in different P123–H 2 O–Alkane systems. Silica nanotube bundles can be obtained with n-dodecane while hexagonally ordered silica material in alternating and bumpy morphology is synthesized with n-decane. If n-hexane is used, mesostructure cellar foam is successfully synthesized.