A Molecular Design Method for Ice Control Materials
A molecular design and molecular technology, applied in the field of materials, can solve problems such as low efficiency and heavy workload, and achieve the effect of structure optimization, development and application promotion
- Summary
- Abstract
- Description
- Claims
- Application Information
AI Technical Summary
Problems solved by technology
Method used
Image
Examples
specific Embodiment approach
[0048] As a specific embodiment of the present invention, the ice control material may contain a compound of the following structure:
[0049]
[0050] Wherein, R is selected from substituted or unsubstituted alkyl, and the substituent can be selected from -OH, -NH 2 , -COOH, -CONH 2 etc., for example, R is substituted or unsubstituted C 1-6 Alkyl, preferably R is -CH 3 , -CH 2 CH 3 , -CH 2 CH 2 COOH; n is an integer greater than or equal to 1 and less than or equal to 1000, and may be, for example, an integer within the range of 1 to 100. In some embodiments of the invention, n is an integer of 2, 3, 4, 5, 6, 7, 8, 9, 10.
[0051] Specifically, the ice control material can be designed as a compound of any of the following structures:
[0052]
[0053] As a specific embodiment of the present invention, the MD simulation uses a V-rescale (modified Berendsen) temperature controller and a pressure controller to adjust the temperature and pressure during the molecula...
Embodiment 1
[0057] (1) Compound molecular structure design:
[0058] Designed to contain -[CH 2 -CHOH]- compound molecule of the repeating unit to obtain a molecular structure library including random and isotactic polyvinyl alcohol molecular models.
[0059] (2) MD simulation experiment
[0060] The differences in the affinities of atactic polyvinyl alcohol and isotactic polyvinyl alcohol for ice and water were predicted by MD simulation experiments.
[0061] a. MD simulations are all done by GROMACS 5.1, and the water model is TIP4P / 2005, and its melting point is about 252.5K. The interaction parameters of the PVA molecules were provided by the GROMOS54A7 force field, and the leapfrog integration algorithm was used with an integration step size of 2 fs. The electrostatic interactions were calculated by the PME method, and the cut-off radius of both the Coulomb potential and the L-J potential was 1.0 nm. Temperature and pressure are regulated by V-rescale (modified Berendsen) tempera...
PUM
Property | Measurement | Unit |
---|---|---|
molecular weight | aaaaa | aaaaa |
Abstract
Description
Claims
Application Information
- R&D Engineer
- R&D Manager
- IP Professional
- Industry Leading Data Capabilities
- Powerful AI technology
- Patent DNA Extraction
Browse by: Latest US Patents, China's latest patents, Technical Efficacy Thesaurus, Application Domain, Technology Topic, Popular Technical Reports.
© 2024 PatSnap. All rights reserved.Legal|Privacy policy|Modern Slavery Act Transparency Statement|Sitemap|About US| Contact US: help@patsnap.com