[ADF-LIST] 答复: surface modeling and surface energy of polymer

黄旭炜 huangxw at ncepu.edu.cn
Sun Jan 28 01:01:29 CET 2018

Pier,

 

Thanks a lot! but I have no idea about how to start the 1D periodic for polymer. Cause I can only use the tools in GUI for the slab of crystals or something others

 

Is there any traning?

 

Best regards!

 

黄旭炜

 

博士研究生

华北电力大学

高电压与电磁兼容北京市重点实验室

电话:18008373916

 

Huang Xuwei

 

PhD Candidate

Beijing Key Lab of High voltage & EMC

North china electric power university

Tel: +86-18008373916

 

发件人: adflist-bounces at scm.com [mailto:adflist-bounces at scm.com] 代表 Pier Philipsen
发送时间: 2018年1月26日 19:12
收件人: ADF discussion list <adflist at scm.com>
主题: Re: [ADF-LIST] surface modeling and surface energy of polymer

 

Dear user,

 

We do not have automatic tools to increase the periodicity.

 

One possible approach is to start from the (1D periodic) polymer and then simply set (in the GUI) the periodicity to “slab”. You can play around with the second lattice vector, till you get something looking ‘reasonable’. Then you can optimize the resulting slab geometry, including lattice optimization. Most likely you want to use a dispersion correction, so something like pbe-d3.

 

At the moment I do not have a clear understanding about how to calculate the surface energy of polymers. 

 

Best regards, Pier

 





Op 26 jan. 2018, om 04:08 heeft 黄旭炜 <huangxw at ncepu.edu.cn <mailto:huangxw at ncepu.edu.cn> > het volgende geschreven:

 

Hello colleagues,

 

I am processing on the surface properties of polymer. But in ADF I can only build a surface of crystal.

 

I have no idea about how to model the polymer and build a surface to calculate the surface energy.

 

Do you have any idea?

 

Thanks

 

Huang Xuwei

 

PhD Candidate

Beijing Key Lab of High voltage & EMC

North china electric power university

Tel: +86-18008373916

 

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