Atomistic molecular dynamics simulations on the interaction of TEMPO-oxidized cellulose nanofibrils in water

Atomistic molecular dynamics simulations were carried out to obtain information on the rheological, aggregation and disintegration properties of carboxylated (TEMPO-oxidized) cellulose nanofibrils with different functionalization levels. The magnitude of the inter-fibril interaction was quantified for parallel nanofibrils using the umbrella sampling method. The obtained potential of mean force was found highly sensitive to the charge configuration for intermediate functionalization levels. This feature was further studied with an electrostatic model for similar charge configurations and system periodicity as in the case of the molecular dynamics simulations. The electrostatic contribution of the charged surfaces varied from repulsive to attractive depending on the distribution of the carboxylate groups and nearby counter-ions, as well as the distance between the fibrils. The simulated deviations from average behavior for single fibrils in both models suggest heterogeneity in their aggregation and disintegration behavior. This was seen in disintegration experiments, where the differences in disintegration energy and in the structural variation qualitatively agreed with the model predictions. As to aggregation behavior, the studied case with parallel fibrils reflects the upper boundary of the repulsive interaction.     

Rheological characterization of fibrillated cellulose suspensions via bucket vane viscometer

This paper discusses the practical application of a bucket vane viscometer in the characterization of novel nanofibrillated cellulose suspensions. Specifically, we use two different grades of nanocellulose, Masuko grinded and TEMPO oxidized ones. We work at the consistency range of 1–2.3 % w/w. We find, in agreement to more accurate rheometer based experiments, that both these materials behave in a highly non-linear manner. Thus, as we discuss in this paper, using a wide gap device necessitates the use of a correction algorithm in the conversion of the angular velocity to global shear rate to access the materials intrinsic, geometry independent, flow behavior. Furthermore, from the application viewpoint, we find that the classically measured low shear rate viscosity is not a good quantity to characterize these materials.     

矩形法兰孔孔口模态辐射阻抗的计算与分析*

针对半空间矩形法兰孔孔口模态辐射阻抗计算困难的问题,提出一种模态辐射阻抗的计算方法。该方法通过坐标变换将四重积分转换为二重积分并消除奇异积分,且将这一系列过程通过MATLAB内置函数直接实现,显著降低了模态辐射阻抗计算的复杂程度。通过对比与分析,验证了该方法的正确性,得到了自模态辐射阻抗随模态阶次增加峰值逐渐往高频移动且呈减小趋势、互模态辐射阻抗相比于自模态辐射阻抗小到可以忽略不计的性质。     

旋转回归分析在提高作物产量中的应用

本文根据旋转回归正交试验,深入研究探讨了不同肥量、密度条件下对小麦产量的影响。创建了小麦产量与种植密度、施肥量之间的回归模型。通过检验,肯定了模型的可靠性和应用的有效性。为农业生产起到了很好的指导作用。     

The influence of shear on the dewatering of high consistency nanofibrillated cellulose furnishes

This paper demonstrates a way to utilize the rheological properties of high consistency microfibrillated and nanofibrillated cellulose (MFC and NFC) based furnishes for improved dewatering. This is relevant to a new manufacturing platform that is being developed to form composite webs from suitable mixtures of MFC or NFC, traditional pulp fibres and pigments. The studied furnishes were evaluated in the consistencies range of 5–15 % with an MCR 300 rheometer and an immobilization cell. This setup enables us to characterize the rheology of the samples before and during the dewatering process. Classical rheological methods are used to characterise MFC and NFC furnishes. Yield stress as an indicator of the flocculated network strength was found to increase with the consistencies, following the increase in elastic moduli, which indicated a gel-like strongly flocculated matrix. The shear thinning properties of furnishes are observed to follow the Oswald’s rheological model on a wide range of shear rates. It was found that when the MFC and NFC furnishes were dewatered under vacuum conditions, the final solids content was increased with application of shear. This behaviour is more pronounced for furnishes which contained the more swollen NFC (higher WRV, i.e. higher zeta potential). This effect is further exemplified by the change of the complex and dynamic viscosities during the dewatering. The shear rate, the fibre content, and the furnish consistencies were also found to influence the dewatering rate.     

A fluorescence-based high throughput assay for the determination of small molecule−human serum albumin protein binding

Herein, we describe the development of a fluorescence-based high throughput assay to determine the small molecule binding towards human serum albumin (HSA). This innovative competition assay is based on the use of a novel fluorescent small molecule Red Mega 500 with unique spectroscopic and binding properties. The commercially available probe displays a large fluorescence intensity difference between the protein-bound and protein-unbound state. The competition of small molecules for HSA binding in the presence of probe resulted in low fluorescence intensities. The assay was evaluated with the library of pharmacological active compounds (LOPAC) small molecule library of 1,280 compounds identifying known high protein binders. The small molecule competition of HSA?Red Mega 500 binding was saturable at higher compound concentrations and exhibited IC₅₀ values between 3 and 24 μM. The compound affinity toward HSA was confirmed by isothermal titration calorimetry indicating that the new protein binding assay is a valid high throughput assay to determine plasma protein binding.

-Halogenoketones—XIII Chromone epoxides; their synthesis and acid-catalysed rearrangement

The chromone epoxide ring system has been synthesised. Base-catalysed cyclization and dehydrobromination of -bromo-o-acyl (aroyl) oxyacetopheones or 2-bromo-1, 3-diones yielded 3-substituted chromone epoxides. Acid-catalysed rearrangement of a 2-methylchromone epoxide in an aprotic solvent gave a 2-methylenech-romanonol, while a 3-methoxymethylchromone epoxide fragmented to chromonol under these conditions; in alchols, chromone epoxides gave 2-alkoxychromanonols.     

Evaluation of char combustion models: measurement and analysis of variability in char particle size and density

Char samples representing a range of combustion conditions and extents of burnout were obtained from a well-characterized laminar flow combustion experiment. Individual particles from the parent coal and char samples were characterized to determine distributions in particle volume, mass, and density at different extent of burnout. The data were then compared with predictions from a comprehensive char combustion model referred to as the char burnout kinetics model (CBK). The data clearly reflect the particle-to-particle heterogeneity of the parent coal and show a significant broadening in the size and density distributions of the chars resulting from both devolatilization and combustion. Data for chars prepared in a lower oxygen content environment (6% oxygen by vol.) are consistent with zone II type combustion behavior where most of the combustion is occurring near the particle surface. At higher oxygen contents (12% by vol.), the data show indications of more burning occurring in the particle interior. The CBK model does a good job of predicting the general nature of the development of size and density distributions during burning but the input distribution of particle size and density is critical to obtaining good predictions. A significant reduction in particle size was observed to occur as a result of devolatilization. For comprehensive combustion models to provide accurate predictions, this size reduction phenomenon needs to be included in devolatilization models so that representative char distributions are carried through the calculations.