Abstract
To better understand the origin and difference associated with chemical stability, water resistance, and shearing viscosity of three types of different oxidized modified starch-based adhesives, a detailed theoretical investigation from a molecular viewpoint has been performed using the AM1 semiempirical level and the DFT-B3LYP level, respectively. As a result, our findings suggest that, by Mulliken population analysis (MPA), frontier orbital analysis, and electrostatic potential (EP) analysis based on B3LYP/6-31G calculations, the chemical stability, water resistance, and shearing viscosity of the oxidized modified starch-based adhesives are uniformly improved and corresponding difference for each property presents an identical order: the oxidized grafted cross-linked starch-based adhesive > the oxidized grafted starch-based adhesive > the oxidized starch-based adhesive, which is well consistent with experimental results.
Highlights
Starch, the most important energy source and most abundant carbohydrate as common biopolymers, possesses inexpensive and naturally renewable characteristics and is extensively applied in the diverse areas of polymer science [1,2,3,4,5,6]
To describe the oxidized starch-based adhesives’ chemical stability preventing degradation due to oxygen erosion, the mean square displacement (MSD) was performed via the 10 ps total simulation with time step of 0.5 fs which is defined as MSD = ⟨[ri (t) − ri (0)]2⟩, (1)
The increase of MSD with time is related to the diffusion coefficient D [33]: D
Summary
The most important energy source and most abundant carbohydrate as common biopolymers, possesses inexpensive and naturally renewable characteristics and is extensively applied in the diverse areas of polymer science [1,2,3,4,5,6]. Starch has been used successfully as an additive in papermaking, as well as an adhesive [7]. With the enhancement of people’s awareness to environmental protection and health, the starch-based adhesive has been considered as the most potential adhesive in the application and development [8,9,10,11,12]. A large number of studies have been devoted to exploring the effect of the modification methods on the properties of the starchbased adhesives [15,16,17], such as gelatinization [18], oxidizing [19], cross-linking [20], and grafting [21]. The physical properties of these modified starch-based derivatives have been widely discussed [22, 23], indicating lower hydrophilicity and higher intensity
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