Resource Type

Journal Article 3

Year

2022 1

2021 1

2011 1

Keywords

Organic compounds 1

QSPR 1

Quantum chemical descriptors 1

Storage lipid/water distribution coefficient 1

bio-oil additives 1

computer-aided molecular design 1

log Klip/w 1

molecular signature descriptor 1

photolysis 1

polychlorinated biphenyls (PCBs) 1

quantitative structure-property relationships (QSPRs) 1

quantum chemical descriptors 1

open ︾

Search scope:

排序： Display mode:

Application of quantum chemical descriptors into quantitative structure-property relationship models

Yueping BAO, Qiuying HUANG, Wenlong WANG, Jiangjie XU, Fan JIANG, Chenghong FENG

Frontiers of Environmental Science & Engineering 2011, Volume 5, Issue 4,   Pages 505-511 doi: 10.1007/s11783-011-0318-2

Abstract: Quantum chemical descriptors computed by the PM3 Hamiltonian software were used as independent variables

Keywords： polychlorinated biphenyls (PCBs)     quantitative structure-property relationships (QSPRs)     quantum chemical descriptors    

HTML PDF Collect

Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 2,   Pages 168-182 doi: 10.1007/s11705-021-2056-8

Abstract: Direct application of bio-oil from fast pyrolysis as a fuel has remained a challenge due to its undesirable attributes such as low heating value, high viscosity, high corrosiveness and storage instability. Solvent addition is a simple method for circumventing these disadvantages to allow further processing and storage. In this work, computer-aided molecular design tools were developed to design optimal solvents to upgrade bio-oil whilst having low environmental impact. Firstly, target solvent requirements were translated into measurable physical properties. As different property prediction models consist different levels of structural information, molecular signature descriptor was used as a common platform to formulate the design problem. Because of the differences in the required structural information of different property prediction models, signatures of different heights were needed in formulating the design problem. Due to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular design problem increases with the height of signatures. Thus, a multi-stage framework was developed by developing consistency rules that restrict the number of higher-order signatures. Finally, phase stability analysis was conducted to evaluate the stability of the solvent-oil blend. As a result, optimal solvents that improve the solvent-oil blend properties while displaying low environmental impact were identified.

Keywords： computer-aided molecular design     bio-oil additives     molecular signature descriptor    

HTML PDF Collect

Developing the QSPR model for predicting the storage lipid/water distribution coefficient of organic compounds

Miao Li, Jian Li, Yuchen Lu, Cenyang Han, Xiaoxuan Wei, Guangcai Ma, Haiying Yu

Frontiers of Environmental Science & Engineering 2021, Volume 15, Issue 2, doi: 10.1007/s11783-020-1316-z

Abstract: Quantum chemical descriptors and n-octanol/water partitioning coefficient were employed to characterize

Keywords： water distribution coefficient     log Klip/w     Organic compounds     QSPR     Quantum chemical descriptors    

HTML PDF Collect

Title Author Date Type Operation

Application of quantum chemical descriptors into quantitative structure-property relationship models

Yueping BAO, Qiuying HUANG, Wenlong WANG, Jiangjie XU, Fan JIANG, Chenghong FENG

Journal Article

Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular

Journal Article

Developing the QSPR model for predicting the storage lipid/water distribution coefficient of organic compounds

Miao Li, Jian Li, Yuchen Lu, Cenyang Han, Xiaoxuan Wei, Guangcai Ma, Haiying Yu

Journal Article