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COSMOLogicƷ

COSMOϵвƷCOSMO-RSۻϷչڲͬϵһҪĻԤݵĻҺѧʣϵҺƽ(VLE)ҺҺƽ(LLEҺƽ(SLE)е㣬϶ԣ塢Һ塢() ܽȣѹȣܼеķϵ(ijʼ)ҺзӦѧѧƣ ѧݶȣܶճȡ÷ΧлҺҺ,߷ӣҩӵȡڻѧƣܼ ܼɸѡҩɸѡй㷺Ӧá

δCOSMOthermCOSMO-RSۻϼѧʵCOSMO-RSУÿӶεɦͼʾΪ˽Чͳѧ㣬ӱ汻ֳΪaeffС飬ΪЩС֮໥ģÿСıεӻѧCOSMOõЩСıεܶȹɵӵıεܶȷֲһһά״ͼʾͼΪұͼͼʾΪֵͻĦұͼ

δ

ڻϵͳұͼǽֵĦұͼͨ͵õ

ڵõӵıεɷֲ֮󣬷Ӽ໥þͿͨӱӴĸС֮ε໥ַŹ׷е໥üơӼ໥ʽó

ʽУҺͦҡֱ໥õСıεܶȣEmisfitEH-bondֱεɵIJԳͷӼΪѾ֪ʵݶԱȷ

ڵõӼ໥֮󣬾һϵϸͳѧۼ㣬ԵõϵͳиֵĻѧơڴ˻ϣϵͳĻϵԼһЩʣʣʡءѹȶԻáӱͳѧ㷨ȻŹ׷׼ȷұκηΧϵļ裬ʹô˷ŨȺϡ͵ģͬɿ

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COSMOtherm׼ȷļԪͶԪеĻϵԼʡ

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ܽԵļ
COSMO-RS㷽Եõڴ̬ԼܼеĻѧƣͨԺ׵ļκҺ̬ڴܼ߻ܼеܽԡΪܹԤ廯ܽԣCOSMOthermеGfusionϣͼʾһũҩֵʵֵĶԱȡͼпԿӦôַҩũҩʱʵֵϵĺܺá


ϵļ
COSMOthermԺ׻һЩϤܼϵͳ(ˮ)ʵķϵΪÿֻеĻѧƿԼõ⣬COSMOthermԹһЩûбϸоķϵģͣڵѪҺСյȡҪǣCOSMOthermԼ칹ķϵҷϵΪӱʿԸ׵ıֳ
 
COSMOtherm÷Χ

ȽϻŹ׷ԣCOSMOthermһܴƾǶлձԡΪлѧԪضѾͲȱ໥õIJŹ׷ȣCOSMOthermܹӵһЩϸ⣬칹IJ죬ҺܺõĴ˷ڵ໥ã缫ȡĵʽáCOSMOthermԴһЩ״̬̬߹̬ЩڷӦģпܴáˣ޷ȷԤһЩʵ£COSMOthermǽһЧĹߣ˵ͨѧΪ໥ģͣCOSMOthermܰҺϵͳе໥öǽЩ໥á

Ч

ӻѧܶȺCOSMO(DFT-COSMO)ֽPCϣԼ20ԭӵĻҪһҹʱ䣬Լ35ԭӵĻҪʱ䡣

ֵעǣÿֻDFT-COSMOֻҪһΣCOSMOݿԱݿв֮COSMOthermظʹáΪ˷ûCOSMOlogicṩһǧܼԼձĻݿ(COSMObase)

ڵõӻѧCOSMO֮COSMOthermһμֻҪʱ䣬ҿκθ˻߶ûļнСˣCOSMOthermڻѧһֺЧij湤ߡ

ο
A. Klamt, J. Phys. Chem. 99(1995) 2224.
A. Klamt, V. Jonas, T. Buerger, J.C.W. Lohrenz, J. Phys. Chem. A, 102(1998) 5074
A. Klamt, F. Eckert, Fluid Phase Equilibria 172(2000) 43 

COSMOthermܹѸټ㴿Լĸѧʣ

ϵ
ϵ
Լѹ

ܼʵķϵ
ϵ

ͼ
Һƽ
(VLE)
ҺҺƽ(LLE)
Һƽ(SLE)
壬Һ壬ܽ
ҺеķӦѧ
߷ӵܽ
ͨ

ĶӢҳ

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