Structural Study of Silver-modified Powder Lignocellulose by Computer Simulation of Atomic Structure

IF 1.1 4区 化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY
D. V. Gromyko, A. I. Prusskii, O. V. Tokko, N. E. Kotel’nikova
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引用次数: 0

Abstract

Objective: In the present work we set ourselves the following tasks: to perform a comparative XRD study of samples of the powder lignocellulose isolated from hardwood pulp and the same samples containing embedded silver and also to perform a computer-aided construction of an atomic con-figuration that describes the structure of the silver-modified cellulose. Methods: The structure of silver-modified powder cellulose isolated from hardwood lignocellu-lose was studied by X-ray structural analysis and computer simulation. Results and Discussion: A full-profile analysis showed that the studied sample belongs to the monoclinic phase of cellulose Iβ with an antiparallel arrangement of molecules, with the unit cell lattice parameters a = 7.881 Å, b = 7.837 Å, c = 10.603 Å, γ = 95.63°, and volume V = 652 Å3. The sizes of the coherent scattering regions (CSRs) of the sample were calculated by the Scherrer equation and used to analyze the supramo-lecular structure. An increase in the CSR in the [100] direction and a decrease in the CSR in the [001] direction compared to the respective parameters of powder lignocellulose were observed. The cross-sectional area of the fibril of the modified sample in the ab plane (980 Å2) was found to be ~8% larger than that of powder cellulose. The crystallinity index (CI) calculated by the Ruland method estimated at 79% which was 7% higher than that of powder cellulose. Conclusions: The final cluster formula of the silver-modified powder cellulose was determined as C6O5H10.12Ag0.08.

Abstract Image

银改性粉末木质纤维素原子结构的计算机模拟研究
目的:在目前的工作中,我们为自己设定了以下任务:对从硬木纸浆中分离出来的粉末木质纤维素样品和含有嵌入银的相同样品进行比较XRD研究,并对描述银修饰纤维素结构的原子构型进行计算机辅助构建。方法:采用x射线结构分析和计算机模拟的方法对硬木木质素纤维素中银改性粉末纤维素的结构进行研究。结果与讨论:全谱分析表明,所研究的样品属于纤维素Iβ的单斜相,分子呈反平行排列,单位晶格参数为A = 7.881 Å, b = 7.837 Å, c = 10.603 Å, γ = 95.63°,体积V = 652 Å3。利用Scherrer方程计算了样品的相干散射区(CSRs)大小,并用于分析样品的超分子结构。与粉末木质纤维素的各自参数相比,[100]方向的CSR增加,[001]方向的CSR降低。改性后的纤维在ab平面(980 Å2)上的截面积比粉末纤维素大8%左右。用Ruland法计算的结晶度指数(CI)估计为79%,比粉末纤维素高7%。结论:银改性粉末纤维素的最终团簇式为C6O5H10.12Ag0.08。
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来源期刊
Russian Journal of Bioorganic Chemistry
Russian Journal of Bioorganic Chemistry 生物-生化与分子生物学
CiteScore
1.80
自引率
10.00%
发文量
118
审稿时长
3 months
期刊介绍: Russian Journal of Bioorganic Chemistry publishes reviews and original experimental and theoretical studies on the structure, function, structure–activity relationships, and synthesis of biopolymers, such as proteins, nucleic acids, polysaccharides, mixed biopolymers, and their complexes, and low-molecular-weight biologically active compounds (peptides, sugars, lipids, antibiotics, etc.). The journal also covers selected aspects of neuro- and immunochemistry, biotechnology, and ecology.
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