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Revealing the Influences of Solvent Boiling Point and Alkyl Chains on the Adlayer Crystallinity of Furan-Diketopyrrolopyrrole-Thienylene Copolymer at Molecular Level.
Langmuir ( IF 3.7 ) Pub Date : 2019-12-31 , DOI: 10.1021/acs.langmuir.9b02604 Jin-Kuo Li 1 , Ming-Yue Shao 1 , Miao Yu 1 , Weifeng Zhang 2 , Zhi-Yong Yang 1 , Gui Yu 2 , Jingcheng Xu 3 , Wei Cui 1
Langmuir ( IF 3.7 ) Pub Date : 2019-12-31 , DOI: 10.1021/acs.langmuir.9b02604 Jin-Kuo Li 1 , Ming-Yue Shao 1 , Miao Yu 1 , Weifeng Zhang 2 , Zhi-Yong Yang 1 , Gui Yu 2 , Jingcheng Xu 3 , Wei Cui 1
Affiliation
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Crystallinity of the polymer poly(3,6-difuran-2-yl-2,5-di(2-octyldodecyl)-pyrrolo[3,4-c]pyrrole-1,4-dione-altthieylenevinylene) (PDVF) adlayers casted from low-boiling-point (L-bp), medium-bp (M-bp), and high-bp (H-bp) solvents was investigated through scanning tunneling microscopy (STM) and analyzed by the assistance of Hansen solubility parameter (HSP) theory and molecular dynamics (MD) simulations. Crystallinity of the PDVF adlayers increases evidently from the L- to H-bp solvents. Also, the solvent with an alkyl chain such as ethylbenzene (EB) facilitates in improving the crystallinity than the one without an alkyl chain such as chlorobenzene (CB) if the solvent bp is present in the same group. The HSP space discloses that EB is a marginal solvent for PDVF in contrast to CB. Quasi-isolate PDVF in the EB solution revealed by MD simulations facilitates the formation of crystallized domains through surface assembling mechanism. However, in CB, interconnected PDVF molecules through intermolecular overlapping tend to generate amorphous structures through direct deposition of the preformed structures in solution.
中文翻译：
在分子水平上揭示溶剂沸点和烷基链对呋喃-二酮吡咯并吡咯-噻吩共聚物的附加层结晶度的影响。
浇铸的聚合物聚（3,6-二呋喃-2-基-2,5-二（2-辛基十二烷基）-吡咯并[3,4-c]吡咯-1,4-二酮-亚乙基亚乙烯基）（PDVF）夹层的结晶度通过扫描隧道显微镜（STM）研究了低沸点（L-bp），中沸点（M-bp）和高沸点（H-bp）溶剂中的溶剂，并借助Hansen溶解度参数（ HSP）理论和分子动力学（MD）模拟。从L到H bp溶剂，PDVF附加层的结晶度明显增加。而且，如果溶剂bp存在于同一基团中，则具有烷基链的溶剂例如乙苯（EB）比没有烷基链的溶剂例如氯苯（CB）有利于提高结晶度。在HSP空间中，与CB相比，EB是PDVF的边际溶剂。MD模拟揭示的EB溶液中的准分离PDVF通过表面组装机制促进了结晶域的形成。但是，在CB中，通过分子间重叠而相互连接的PDVF分子往往会通过在溶液中直接沉积预形成的结构而生成非晶结构。
更新日期：2019-12-31
中文翻译：
在分子水平上揭示溶剂沸点和烷基链对呋喃-二酮吡咯并吡咯-噻吩共聚物的附加层结晶度的影响。
浇铸的聚合物聚（3,6-二呋喃-2-基-2,5-二（2-辛基十二烷基）-吡咯并[3,4-c]吡咯-1,4-二酮-亚乙基亚乙烯基）（PDVF）夹层的结晶度通过扫描隧道显微镜（STM）研究了低沸点（L-bp），中沸点（M-bp）和高沸点（H-bp）溶剂中的溶剂，并借助Hansen溶解度参数（ HSP）理论和分子动力学（MD）模拟。从L到H bp溶剂，PDVF附加层的结晶度明显增加。而且，如果溶剂bp存在于同一基团中，则具有烷基链的溶剂例如乙苯（EB）比没有烷基链的溶剂例如氯苯（CB）有利于提高结晶度。在HSP空间中，与CB相比，EB是PDVF的边际溶剂。MD模拟揭示的EB溶液中的准分离PDVF通过表面组装机制促进了结晶域的形成。但是，在CB中，通过分子间重叠而相互连接的PDVF分子往往会通过在溶液中直接沉积预形成的结构而生成非晶结构。
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