在利用链段定义低聚物时,其中一个链段结构中有羟基(-OH),在计算过程中总是提示(-OH)的VAN KREVELEN 基团参数缺失;但是GROUP NUMBER为 (160) 的(-OH)在帮助文件和用户手册中均有VAN KREVELEN 基团参数,不知道是该通过何种方式将这些参数输入进去。还请大家帮帮忙注:下图中 代号D即为所指的链段。
警告原文:
* WARNING IN PHYSICAL PROPERTY SYSTEM
VAN KREVELEN PROPERTY ESTIMATION IS MISSING PARAMETER VALUES
FOR GROUP NUMBER (160) IN SEGMENT D.
THE ENTROPY OF FUSION HAS BEEN SET TO ZERO FOR THIS GROUP.
THE GLASS TRANSITION FUNCTION HAS BEEN SET TO ZERO FOR THIS GROUP.
* WARNING IN PHYSICAL PROPERTY SYSTEM
PARAMETER RKTZRA/ELEMENT 1 (DATA SET 1)
LOWER BOUND VIOLATED FOR COMPONENT D
VALUE = 0.37567E-01, LOWER BOUND = 0.60000E-01
链段定义:
链段定义界面
帮助文件中 Van Krevelen Functional Group Parameters:
帮助文件
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