请高手们赐教，怎样用ProII对其库内没有的物质进行物性 ...？ 教材里原话，原汁原味，例举了四氢呋喃等的定义变化 in 1993 and 1998, many interactions were updated and new ones added for the unft2 method. several structural groups from the original formulation were changed. the following changes are new beginning with pro/ii version 5.6 the original group 18 (simsci group number 144) was changed from the entire molecule, c5h5n, to just a fragment, ac2h2n. this new form replaces the older one as simsci group 144. to use the new interaction, the definition of the structure of components must be changed to eliminate the older form and to incorporate this newer one. new groups were also introduced for naphthenic or cyclic hydrocarbons. to take advantage of this new data, the structural groups used to define these molecules must be changed from simsci groups 1000 ?1002 and be replaced with simsci groups 1010 ?1012. new groups also were introduced for the cyclic ethers. usage of these groups is different than for any other unifac group in that half of a methylene group is employed. the following table illustrates the new structure of three components effected by these changes. component description of new structure tetrahydrofuran the new structure now is defined by using one 611 group and two 1010 groups. 1,3-dioxane the new structural definition uses a single 1010 group and two 612 groups that share the methylene group between the oxygens. 1,3,5-trioxane uses three 613 groups in which all the methylene groups are shared.查看更多
第1天
关注盖德视界
添加小助手
