典型文献
Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular design framework
文献摘要：
Direct application ofbio-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 require-ments 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 identi-fied.
文献关键词：
中图分类号：
作者姓名：
Jia Wen Chong;Suchithra Thangalazhy-Gopakumar;Kasturi Muthoosamy;Nishanth G.Chemmangattuvalappil
作者机构：
Department of Chemical and Environmental Engineering,University of Nottingham Malaysia,Selangor 43500,Malaysia;Nanotechnology Research Group,Centre of Nanotechnology and Advanced Materials,University of Nottingham Malaysia,Selangor 43500,Malaysia
文献出处：
引用格式：
[1]Jia Wen Chong;Suchithra Thangalazhy-Gopakumar;Kasturi Muthoosamy;Nishanth G.Chemmangattuvalappil-.Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular design framework)[J].化学科学与工程前沿,2022(02):168-182
A类：
ofbio,corrosiveness
B类：
Design,oil,additives,via,molecular,descriptors,using,multi,stage,computer,aided,design,framework,Direct,application,from,fast,pyrolysis,fuel,remained,challenge,due,its,undesirable,attributes,such,heating,value,viscosity,storage,instability,Solvent,addition,simple,method,circumventing,these,disadvantages,allow,further,processing,In,this,tools,were,developed,optimal,solvents,upgrade,whilst,having,environmental,impact,Firstly,target,ments,translated,into,measurable,physical,properties,different,property,prediction,models,levels,structural,information,was,used,common,platform,formulate,problem,Because,differences,required,signatures,heights,needed,formulating,Due,combinatorial,higher,order,complexity,increases,Thus,by,developing,consistency,rules,that,restrict,number,Finally,phase,analysis,conducted,evaluate,blend,result,improve,while,displaying,identi,fied
AB值：
0.546068
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