Comment on: Microscopic mechanisms of electric-field-induced alignment of block copolymer microdomains. Authors' reply

Nowadays, many fluorinated polymers are designed for novel applications. Computational studies are very important in understanding their properties from a theoretical point of view. In this thesis, we carry out computer simulations of linear and graft fluorinated polymers at the quantum level as well as the atomistic and mesoscopic scales. The semiempirical quantum mechanical approach can not optimize the structureof the polymers to their global minima of the potential energy surface and is not an appropriate method for conformational search analysis of the long chain polymers. On the other hand, it can be used to predict 13C chemical shifts and heats of formation. We performed MD simulations on bulk linear fluorinated polymers under external electric field to investigate the effects of strong electric field on the conformational properties of the polymers. Cyanide functional groups in the polymer are aligned along the applied electric field due to their polarity. A total alignment of the cyanide groups is observed only at electric fields on the order of 1011 V/m. We observe that polarization increases with increased electric field and density of the system. We also used two mesoscale simulation methods, Dissipative Particle Dynamics (DPD) and MesoDyn, to simulate the polymer-solvent mesophase morphologies of the graft and fluorinated polymers at different concentrations. It is observed that both polymers have spherical morphology in an aprotic solvent. Although DPD and MesoDyn use different approaches for the simulation of mesoscale structures, they give similar results and can be used interchangeably to predict three-dimensional phase behaviour. We predict that the wettability of the linear polymers should be higher than that of the graft, and this is in accordance with experimental findings on these systems.

Dynamic simulations of novel oligomers containing fluorinated segments

Handle everyday research tasks with reliable, citation-backed results

Your personal Research Agent to handle research tasks with citation-backed results

Popular Tasks used by Researchers

How can I help with your research?

Meet SciSpace

Get more enhanced response by uploading the PDFs you want me to reference.

No relevant PDFs in your library

SciSpace is the AI research assistant for academics. Run systematic literature reviews on 280M+ papers, and write papers with cited sources. Trusted by 1M+ students, PhDs & researchers.

SciSpace | AI for Research

Analyze PDFs

Code & Manuscripts

Funding & Grants

Literature & Patents

Medical & Clinical Data

Systematic Review

Visualize & Present

Web & Data

Build a Google Scholar-like website for your research.

Build a website

Create charts and images for your research

Create a Chart

Write a paper for submission to a journal

Draft a manuscript

Patent Search

Design eye-catching scientific posters in minutes.

Scientific Poster Generation

Systematic Literature Review

One task is running at the moment. Your messages will be shown right after.

Drag and drop or click here to browse

Loved by <highlight>1 million+</highlight> researchers

Extract a list of specific topics and their sources from unstructured text

Topics

Compare and analyze relevant papers that matches with your search

Papers

Get insights from PDFs and bookmarked papers from your library

My library

Recent searches

Try searching for:

Catch AI-generated content in scholarly and non-scholarly content

{ai} Detector

Ai Writer

Get PDF Summaries, highlighted text explanations 

Chat with PDF

Effortlessly create in-text citations and bibliographies in APA and 2,500 other formats

Citation generator

Get explanations, summaries, and answers on academic papers

Ease up your research workflow with {scispace}'s cohort of exciting AI tools

Elevate your academic writing skills and convey your ideas the way you want

Paraphraser

Explore our range of reading and writing tools

Your file is being prepared and should be ready in a few minutes. If it's a large file, it might take a bit longer. You can close this window, and we'll email you the file when it's done.

You have reached a maximum limit of <strong>{limit}</strong> columns in the table. Remove at least <strong>1</strong> column to add or create another one.

Ünal Şen

Author Tools

Chat about Author

Papers

Dynamic simulations of novel oligomers containing fluorinated segments