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

摘要

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.