CIESC Journal ›› 2025, Vol. 76 ›› Issue (1): 107-119.DOI: 10.11949/0438-1157.20240584
• Thermodynamics • Previous Articles Next Articles
Jiaxin WANG1(), Yanhong WEI1, Shunyang NONG1, Yanshu XIONG2, Mei LI2, Wen LI1(
)
Received:
2024-05-30
Revised:
2024-09-13
Online:
2025-02-08
Published:
2025-01-25
Contact:
Wen LI
王佳欣1(), 韦艳红1, 农顺洋1, 熊艳舒2, 李楣2, 李文1(
)
通讯作者:
李文
作者简介:
王佳欣(2000—),女,硕士研究生,wjiaxinwang@163.com
基金资助:
CLC Number:
Jiaxin WANG, Yanhong WEI, Shunyang NONG, Yanshu XIONG, Mei LI, Wen LI. Molecular mechanism analysis of melanoidin adsorption by polyamine-modified chitosan aerogel based on multiple quantum chemical theory calculations[J]. CIESC Journal, 2025, 76(1): 107-119.
王佳欣, 韦艳红, 农顺洋, 熊艳舒, 李楣, 李文. 多重量子化学理论计算解析多胺修饰壳聚糖气凝胶吸附美拉德色素分子机制[J]. 化工学报, 2025, 76(1): 107-119.
Fig.1 (a) EDS elemental (C, N, and O) mapping images of HPCA; (b) Influence of pH on MLD removal by HPCA; (c) SEM image of HPCA; (d) HPCA rested on the petals of Chinese rose; (e) Change of MLD aqueous solutions before and after adsorption by HPCA[7]
Fig.2 (a) ESP colored molecular surface (white—H; blue—N; red—O; cyan—C); (b) ESP statistical distribution on molecular surface area(1 Å=0.1 nm); (c) Molecular surface ESP extrema analysis of HPCA, PHPCA, UMLD, and MLD (white—H; blue—N; red—O; yellow—C)
Fig.3 (a) ALIE colored MLD molecular surface with surface extrema (white—H; blue—N; red—O; cyan—C); (b) Binding energy for MLD adsorption by HPCA; (c) ESP penetration configuration and (d) ESP neutralization configuration for HPCA adsorption of MLD
Fig.4 (a) HOMO and LUMO orbital distributions and their energy values for three optimized configurations; (b) HOMO and LUMO orbital distributions and their energy values for HPCA and MLD (white—H; blue—N; red—O; cyan—C)
Fig.5 (a) Interpretation of various colors in IGM map; Scatter maps of weak interaction between HPCA and MLD in (b) configuration Ⅰ, (c) configuration Ⅱ and (d) configuration Ⅲ; (e) Photographs of visualized weak-interaction regions of all configurations (white—H; blue—N; red—O; cyan—C); (f) Coloring molecule structures by atomic δg index across all configurations; (g) Bonding paths of MLD adsorption onto HPCA across all configurations
Fig.7 (a) HIS and the corresponding fingerprint plots of MLD for (ⅰ) O···H—N, (ⅱ) H···H, and (ⅲ) O—H···N in configuration Ⅰ; (b) HIS and the corresponding fingerprint plots of MLD for (ⅰ) O···H—N, (ⅱ) H···H, (ⅲ) O-H···O, and (ⅳ) C-H···N in configuration Ⅱ; (c) Proportion of the local contact area of O atom to the total contact area in HIS and the corresponding fingerprint plot
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