Abstract
Cascading energy landscapes through funneling has been postulated as a mechanistic route for achieving the lowest energy configuration of a macromolecular system (such as proteins and polymers). In particular, understanding the molecular mechanism for the melting and crystallization of polymers is a challenging fundamental question. The structural modifications that lead to the melting of poly(ethylene glycol) (PEG) are investigated here. Specific Raman bands corresponding to different configurations of the PEG chain have been identified, and the molecular structural dynamics of PEG melting have been addressed using a combination of Raman spectroscopy, 2D Raman correlation and density functional theory (DFT) calculations. The melting dynamics of PEG have been unambiguously explained along the C-O bond rotation coordinate.
| Original language | English |
|---|---|
| Pages (from-to) | 330-336 |
| Number of pages | 7 |
| Journal | Polymer Journal |
| Volume | 46 |
| Issue number | 6 |
| DOIs | |
| Publication status | Published - 2014 |
| Externally published | Yes |
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Keywords
- Gauche effect
- Melting dynamics
- Polyethylene glycol
- Raman spectroscopy
- Two-dimensional correlation
ASJC Scopus subject areas
- Polymers and Plastics
- Materials Chemistry
Cite this
Energy funneling and macromolecular conformational dynamics : A 2D Raman correlation study of PEG melting. / Samuel, Ashok Zachariah; Umapathy, Siva.
In: Polymer Journal, Vol. 46, No. 6, 2014, p. 330-336.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Energy funneling and macromolecular conformational dynamics
T2 - A 2D Raman correlation study of PEG melting
AU - Samuel, Ashok Zachariah
AU - Umapathy, Siva
PY - 2014
Y1 - 2014
N2 - Cascading energy landscapes through funneling has been postulated as a mechanistic route for achieving the lowest energy configuration of a macromolecular system (such as proteins and polymers). In particular, understanding the molecular mechanism for the melting and crystallization of polymers is a challenging fundamental question. The structural modifications that lead to the melting of poly(ethylene glycol) (PEG) are investigated here. Specific Raman bands corresponding to different configurations of the PEG chain have been identified, and the molecular structural dynamics of PEG melting have been addressed using a combination of Raman spectroscopy, 2D Raman correlation and density functional theory (DFT) calculations. The melting dynamics of PEG have been unambiguously explained along the C-O bond rotation coordinate.
AB - Cascading energy landscapes through funneling has been postulated as a mechanistic route for achieving the lowest energy configuration of a macromolecular system (such as proteins and polymers). In particular, understanding the molecular mechanism for the melting and crystallization of polymers is a challenging fundamental question. The structural modifications that lead to the melting of poly(ethylene glycol) (PEG) are investigated here. Specific Raman bands corresponding to different configurations of the PEG chain have been identified, and the molecular structural dynamics of PEG melting have been addressed using a combination of Raman spectroscopy, 2D Raman correlation and density functional theory (DFT) calculations. The melting dynamics of PEG have been unambiguously explained along the C-O bond rotation coordinate.
KW - Gauche effect
KW - Melting dynamics
KW - Polyethylene glycol
KW - Raman spectroscopy
KW - Two-dimensional correlation
UR - http://www.scopus.com/inward/record.url?scp=84901985106&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84901985106&partnerID=8YFLogxK
U2 - 10.1038/pj.2014.10
DO - 10.1038/pj.2014.10
M3 - Article
VL - 46
SP - 330
EP - 336
JO - Polymer Journal
JF - Polymer Journal
SN - 0032-3896
IS - 6
ER -