Understanding Interaction Capacity of CO2 with Organic Compounds at Molecular Level: A Theoretical Approach

In this chapter, interactions of CO2 with a number of organic compounds at molecular level are discussed in detail. The naked and substituted hydrocarbons along with compounds functionalized by hydroxyl, carbonyl, thiocarbonyl, carboxyl, sulfonyl, and amide groups have attracted much attention as CO2-philic agents. In general, interaction capacity between the functionalized organic compounds with CO2 is stronger than the hydrocarbon and its derivatives. An addition of more CO2 molecules into the interaction system formed by the functionalized organic compounds and CO2 leads to an increase in the stability of the complexes. The obtained results indicate that π…π linkages between CO2 and aromatic rings can significantly contribute to the interactions between CO2 and MOF/ZIF materials. Formic acid (HCOOH) is likely to be the most soluble compound as compared to the remaining host molecules (CH3OH, CH3NH2, HCHO, HCOOCH3, and CH3COCH3) when dissolved in CO2. The carbonyl (>C═O, >C═S) and sulfonyl (>S═O, >S═S) compounds have presented a higher stability, as compared to other functionalized groups, when they interact with CO2. Therefore, they can be valuable candidates in the design of CO2-philic materials and in the search of materials to adsorb CO2

Analysis of flow characteristics of cylindrical and helical type multi-lobe roots blower

Roots blower is a positive displacement machine that has the advantage of a larger flow than conventional blowers. Roots blowers are widely used in industrial production such as chemicals, food, medical, etc. However, during actual operation, this type of machine often achieves low performance. One of the issues that greatly affect performance is the flow characteristics of the blower. Flow characteristics include factors related to flow rate, pressure, and flow phenomena in the blower chamber. Flow characteristic analysis is a complex problem in hydraulic machines. Flow analysis helps to investigate the motion of the flow to design high-performance machines. This study uses a mathematical model of gear theory to design the rotor profile with cylindrical and helical lobes of the multi-lobe Roots blower. The rotor profile is formed on the principle that the ellipse rolls without slipping on the base circle. On the basis of the mathematical model of the rotor profile, the paper compares the flow rate and pressure characteristics of the two blowers. The fluid dynamics analysis model was built on ANSYS software. The structural grid model is also built to increase the computational efficiency of the mathematical model. The lobes are embedded and rotated in the blower chamber. The results show that with the same radial and axial dimensions, the cylindrical lobe has a larger flow. However, the helical lobe has a more stable flow quality than the cylindrical lobe (15.2 % less flow fluctuation). In terms of pressure, the helical lobe type has a higher pressure than the cylindrical lobe type. In addition, the helical lobe type also reduces the influence of eddy currents acting on the blower chamber walls and rotors. That results in increased blower efficiency. The results of the paper will be a reliable basis for reducing time in the development of multi-lobe Roots blowers with high performanc

Model Updating for Large-Scale Railway Bridge Using Grey Wolf Algorithm and Genetic Alghorithms

This paper proposes a novel hybrid algorithm to deal with an inverse problem of a large-scale truss bridge. Grey Wolf Optimization (GWO) Algorithm is a well-known and widely applied metaheuristic algorithm. Nevertheless, GWO has two major drawbacks. First, this algorithm depends crucially on the positions of the leading Wolf. If the position of the leaderis far from the best solution, the obtained results are poor. On the other hand, GWO does not own capacities to improve the quality of new generations if elements are trapped into local minima. To remedy the shortcomings of GWO, we propose a hybrid algorithm combining GWO with Genetic Algorithm (GA), termed HGWO-GA. This proposed method contains two key features (1) based on crossover and mutation capacities, GA is first utilized to generate the high-quality elements (2) after that, the optimization capacity of GWO is employed to seek the optimal solutions. To assess the effectiveness of the proposed approach, a large-scale truss bridge is employed for model updating. The obtained results show that HGWO-GA not only provides a good agreement between numerical and experimental results but also outperforms traditional GWO in terms of accuracy

A thorough theoretical investigation into complexes formed by interaction of dimethyl sulfoxide with two water molecules

A computational study of the stability and the cooperative effect of hydrogen bonds in the complexes of dimethyl sulfoxide and two water molecules was undertaken at the MP2/6-311++G(2d,2p) level of theory. The cooperative energies of obtained complexes are significantly negative, indicating that there is a large cooperativity between types of hydrogen bonds. The existence of the O−H∙∙∙O hydrogen bond present at dimer of water increases the stability of O−H∙∙∙O and C−H∙∙∙O hydrogen bonds in the ternary complexes compared to relevant binary complexes. By vibrational and NBO analyses, it is found that the magnitude of stretching frequency red shift of O−H bonds in the O−H···O hydrogen bonds is enhanced, whereas the extent of stretching frequency blue shift of C−H bonds in the C−H∙∙∙O hydrogen bonds is weakened when the cooperativity of hydrogen bonds happens in the ternary complexes. Obtained results of AIM analysis and stabilization energies indicate the larger contribution of the O−H∙∙∙O relative to the C−H∙∙∙O hydrogen bond to cooperativity. Keywords. Dimethyl sulfoxide, hydrogen bond, cooperativity