Making and breaking of small water clusters: A combined quantum chemical and molecular dynamics approach

We present a combined quantum chemical and molecular dynamics study of cyclic and noncyclic water n-mers ([(H₂O]_n, n = 2–6) at four different temperatures and showcase that the dynamics of small water clusters can reproduce the known properties of bulk water reasonably well. We investigate the making and breaking of the water clusters by computing the hydrogen bond strengths, average lifetimes, and relative stabilities, which are important to understand the complex solution dynamics. We compare the behavior of water clusters in the gas phase and in the solution phase as well as the variation in the properties as a function of cluster size and highlight the notably more interesting cluster dynamics of the water trimer when compared to the other water clusters. © 2019 Wiley Periodicals, Inc.     

Predicting Mole‐Fraction‐Dependent Dissociation for Weak Acids

We demonstrate for formic and acetic acid dissolved in water as examples that the binary quantum cluster equilibrium (bQCE) approach can predict acid strengths over the whole range of acid concentrations. The acid strength increases in a complex rather than a simple way with increasing mole fraction of the acid from 0 to 0.7, reflecting the complex interplay between the dissociated ions or conjugate bases available as compared to the acid and water molecules. Furthermore, our calculated ion concentrations meet the experimental maximum of the conductivity with excellent agreement for acetic acid and satisfactorily for the formic acid/water mixture. As only a limited number of simple quantum‐chemical calculations are required for the prediction, bQCE is clearly a valuable approach to access these quantities also in non‐aqueous solutions. It is a highly valuable asset for predicting ionization processes in highly concentrated solutions, which are relevant for biological and chemical systems, as well as technological processes.     

Ideal‐filter capillary electrophoresis: A highly efficient partitioning method for selection of protein binders from oligonucleotide libraries

Selection of affinity ligands for protein targets from oligonucleotide libraries currently involves multiple rounds of alternating steps of partitioning of protein‐bound oligonucleotides (binders) from protein‐unbound oligonucleotides (nonbinders). We have recently introduced ideal‐filter capillary electrophoresis (IFCE) for binder selection in a single step of partitioning. In IFCE, protein‐binder complexes and nonbinders move inside the capillary in the opposite directions, and the efficiency of their partitioning reaches 10⁹, i.e., only one of a billion molecules of nonbinders leaks through IFCE while all binders pass through. The condition of IFCE can be satisfied when the magnitude of the mobility of EOF is smaller than that of the protein‐binder complexes and larger than that of nonbinders. The efficiency of partitioning in IFCE is 10 million times higher than those of solid‐phase‐based methods of partitioning typically used in selection of affinity ligands for protein targets from oligonucleotide libraries. Here, we provide additional details on our justification for IFCE development. We elaborate on electrophoretic aspects of the method and define the theoretical range of EOF mobilities that support IFCE. Based on these theoretical results, we identify an experimental range of background electrolyte's ionic strength that supports IFCE. We also extend our interpretation of the results and discuss in‐depth IFCE's prospective in practical applications and fundamental studies.     

Dynamic and buckling analysis of polymer hybrid composite beam with variable thickness

This work deals with a study of the dynamic and buckling analysis of polymer hybrid composite(PHC) beam. The beam has variable thickness and is reinforced by carbon nanotubes(CNTs) and nanoclay(NC) simultaneously. The governing equations are derived based on the first shear deformation theory(FSDT). A three-phase HalpinTsai approach is used to predict the mechanical properties of the PHC. We focus our attention on the effect of the simultaneous addition of NC and CNT on the vibration and buckling analysis of the PHC beam with variable thickness. Also a comparison study is done on the sensation of three impressive parameters including CNT, NC weight fractions, and the shape factor of fillers on the mechanical properties of PHC beams,as well as fundamental frequencies of free vibrations and critical buckling load. The results show that the increase of shape factor value, NC, and CNT weight fractions leads to considerable reinforcement in mechanical properties as well as increase of the dimensionless fundamental frequency and buckling load. The variation of CNT weight fraction on elastic modulus is more sensitive rather than shear modulus but the effect of NC weight fraction on elastic and shear moduli is fairly the same. The shape factor values more than the medium level do not affect the mechanical properties.     

Relationship between the radial dynamics and the chemical production of a harmonically driven spherical bubble

The sonochemical activity and the radial dynamics of a harmonically excited spherical bubble are investigated numerically. A detailed model is employed capable to calculate the chemical production inside the bubble placed in water that is saturated with oxygen. Parameter studies are performed with the control parameters of the pressure amplitude, the forcing frequency and the bubble size. Three different definitions of collapse strengths (extracted from the radius vs. time curves) are examined and compared with the chemical output of various species. A mathematical formula is established to estimate the chemical output as a function of the collapse strength; thus, the chemical activity can be predicted without taking into account the chemical kinetics into the bubble model. The calculations are carried out by an in-house code exploiting the high processing power of professional graphics cards (GPUs).The results shown that chemical activity can be approximated qualitatively from the values of relative expansion. This could be helpful in order to optimise chemical output of sonochemical reactors either from measurement data or simulations as well.     

Elongation improvement in nano bainite steel obtained from plastically deformed primary austenite

ABSTRACT

Ausforming is being widely used to overcome the kinetics barrier in nanostructured bainitic steels and to enhance its practical industrial applications. It would also affect the microstructural characteristics and consequently the resultant mechanical performance. This article aims to investigate the tensile behaviour of nano bainite obtained from plastically deformed primary austenite at three different heat treatment stages. 10% of ausforming has been implemented and nanostructured bainite obtained after austempering at 300°C for 2, 4 and 6?h in salt bath furnaces. Results indicated that ausforming could successfully increase the volume fraction of bainite within the microstructure and refine the bainite packets sizes. Moreover, it has been demonstrated that higher mechanical stability of retained austenite and therefore more effective TRIP effect could be attained during the tensile test which consequently resulted in elongation improvement without deteriorating the strength properties. This claimed to be beneficial for materials performance during practical applications.     

双稳态结构中的1/2次谐波共振及其对隔振特性的影响

以典型的双稳态系统——屈曲梁结构为例,基于等效模型,结合解析、数值和实验手段,研究了双稳态结构中的1/2次谐波共振特性、演化过程、参数调节规律及其对隔振特性的影响.研究发现,当非线性刚度系数或激励幅值增加到一定程度时,系统会在一定带宽下产生显著的1/2次谐波共振;随着激励幅值增加,阻尼系统的1/2次谐波遵循“产生-增强-衰退-消失”的过程,该过程对峰值频率和峰值传递率有重要影响;适当提高非线性强度能有效改善双稳态结构隔振特性.针对双稳态屈曲梁结构开展的实验验证了1/2次谐波特性和隔振特性变化规律.     

Effect of impeller design on homogeneity,size and strength of pharmaceutical granules produced by high-shear wet granulation

Small mixer impeller design is not tailored for granulation because impellers are intended for a wide range of processes. The aim of this research was to evaluate the performances of several impellers to provide guidance on the selection and design for the purposes of granulation. Lactose granules were produced using wet granulation with water as a binder. A Kenwood KM070 mixer was used as a standard apparatus and five impeller designs with different shapes and surface areas were used. The efficacy of granulate formation was measured by adding an optically sensitive tracer to determine variations in active ingredient content across random samples of granules from the same size classes. It was found that impeller design influenced the homogeneity of the granules and therefore can affect final product performance. The variation in active ingredient content across granules of differing size was also investigated. The results show that small granules were more potent than larger granules.     

冻融循环作用下再生混凝土砖砌体通缝受剪试验研究

本文报导了对冻融循环作用下96个再生混凝土砖砌体抗剪试件进行的沿通缝抗剪试验。研究涉及冻融循环对再生混凝土砖砌体抗剪力学性能的影响,对比分析不同胶结材料试件的破坏形态及其抗剪强度,揭示冻融损伤对再生混凝土砖砌体抗剪强度的影响规律,并从微观角度探讨砂浆孔隙变化对砖砌体抗剪承载力的影响,建立再生混凝土砖砌体抗剪强度冻融损伤衰减模型。结果表明:砖砌体抗剪强度受冻融环境影响非常明显,其抗剪强度随冻融循环次数的增加而降低,降低的速度呈现出先慢后快的趋势;粉煤灰的加入有助于改善冻融环境下砖砌体的抗剪能力;对于石灰砂浆抗剪试件,初期的抗剪能力及冻融后的抗剪能力均下降;建立了考虑冻融损伤影响的砖砌体抗剪强度衰减模型,试验数据与计算结果吻合较好。     

Rocky coast processes: with special reference to the recession of soft rock cliffs

Substantial progress in research on the recession of coastal cliffs composed of soft materials has been made in recent years and data with higher accuracy have been accumulated. This paper provides the state of the art review in the recession studies and highlights two new findings obtained from the reanalysis of existing data. The review topics are: episodic and localized nature of cliff recession; the development of cliffline; the relationship between cliff height and recession rate; mechanisms of cliff toe erosion by waves; a fundamental equation for wave-induced toe erosion; factors controlling toe erosion; and slope instabilities and mass movements. The findings are presented on (1) the temporal change in cliffline recession mode and (2) the effect of beach sediment at the cliff base on the cliff erosion.