Citation: MA Zhen, PANG Jie, LIN Mei-Ling, XIE Bing-Qing, CHEN Han, CHEN Jing-Ling. Quantum Mechanical Analysis of Sodium Alginate Effects on the Konjac Glucomannan Stability[J]. Chinese Journal of Structural Chemistry, ;2015, 34(8): 1187-1196. doi: 10.14102/j.cnki.0254-5861.2011-0621 shu

Quantum Mechanical Analysis of Sodium Alginate Effects on the Konjac Glucomannan Stability

a.
a. College of Food Science, Fujian Agriculture and Forestry University, Fuzhou 350002, China;
b.
b. Department of Physics Jefferson Physical Lab, Harvard University, Cambridge, MA 02138, USA;
c.
c. Chern Institute of Mathematics, Nankai University, Tianjin 300071, China

Received Date: 31 December 2014
Available Online: 4 May 2015
Fund Project: Major projects of industries, university and research in Fujian Province (2013N5003) (20113515110010)

Konjac glucomannan (KGM) and sodium alginate were chosen as the research objects, and the hydrogen bond conformation of compound system was studied with the molecular dynamics simulation, which simulated the energy variety in composite process. Combining with Hamiltonian in quantum mechanics calculation, the mechanism of hydrogen bond in KGM and sodium alginate compound system stability was analyzed from a micro angle. The results showed that, the hydrogen bonds occurring between the molecule of KGM and sodium alginate are in large number, and they mainly appeared between the -OH on C(6), C(3) in the mannose residues of KGM and C(2), C(3) of sodium alginate. The formation of hydrogen bonds results in the energy expectation value of the Hamiltonian thermal density matrix of the compound system to be negative, the energy of the system to decrease, and the compounds tending to form stable conformations.
- Konjac glucomannan,
- sodium alginate,
- composite,
- molecular dynamics,
- quantum mechanics,
- Hamiltonian,
- hydrogen bond
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