In a tight host–guest complex assembled solely by nondirectional van der Waals forces, unique motions of the guest, such as solid‐state inertial rotations, emerge. The regulation of dynamic motions is an important element to be explored for novel functions of such complexes, which may be seemingly difficult to achieve because of the nondirectionality of the assembling forces. A regulated, single‐axis rotation was made possible by choosing an appropriate shape of the guest in the tubular host. Specifically, an ellipsoidal guest was made to stand along a cylinder axis of the host, which consequently resulted in single‐axis rotations of the guest in the solid. The rotational frequency was considerably high for solid‐state rotations but was suppressed to 10 GHz, which was 1/20 of the isotropic rotation of a spherical guest. In‐depth kinetic analyses quantitatively revealed that the entropy cost was a determining factor that regulated the dynamics. 相似文献
The main objective of the present numerical analysis is to predict the nonlinear frequency ratios associated with the nonlinear free vibration response of porous composite plates at microscale in the presence of different microstructural gradient tensors. To achieve this end, by taking cubic-type elements into account, isogeometric models of porous composite microplates are obtained with and without a central cutout and relevant to various porosity patterns of distribution along the plate thickness. The established unconventional models have the capability to capture the effects of various unconventional gradient tensors continuity on the basis of a refined shear deformable plate formulation. For the simply supported microsized uniform porous functionally graded material (U-PFGM) plate having the oscillation amplitude equal to the plate thickness, it is revealed that the rotation gradient tensor causes to reduce the frequency ratio about 0.73%, the dilatation gradient tensor causes to reduce it about 1.93%, and the deviatoric stretch gradient tensor leads to a decrease of it about 5.19%. On the other hand, for the clamped microsized U-PFGM plate having the oscillation amplitude equal to the plate thickness, these percentages are equal to 0.62%, 1.64%, and 4.40%, respectively. Accordingly, it is found that by changing the boundary conditions from clamped to simply supported, the effect of microsize on the reduction of frequency ratio decreases a bit.
The coaxial mixers enhance the suspension of concentrated slurries in an agitated reactor. In this research work, the complex slurry suspension and dissemination behavior in a coaxial slurry mixing system (comprised of a close clearance anchor rotating with a low speed and an inner axial impeller rotating with a high speed) was analyzed employing ERT (electrical resistance tomography, a non-intrusive flow visualization technique), and computational fluid dynamics (CFD). The numerical models were validated by comparing the axial solid concentration profiles generated using the ERT data and the CFD simulation results. The influences of various important parameters such as the diameter of the inner axial impeller, the inner impeller type, and the inner impeller spacing on the hydrodynamic characteristics of the slurry suspensions in a coaxial mixing vessel were thoroughly analyzed. The radial and axial velocity profiles of solid particles were generated using the validated mathematical models. The assessment of energy loss due to the solid–solid collisions, the particle–fluid frictions, and the particle–vessel wall collisions was conducted. The evaluation of optimum inner impeller clearance and inner impeller diameter is essential to attain a high degree of solids suspension and dissemination in a coaxial slurry mixing system. 相似文献
Supercritical water fluidized bed reactor (SCWFBR) is a novel concept for the gasification of coal and biomass to produce hydrogen. In this work, to enhance the mixing in the axial direction, an inclined distributor is introduced to optimize the flow dynamics in SCWFBR with partitioned fluid supply. Through numerical simulations based on the two fluid model (TFM), the effects of the inclined distributor structure and operating parameters on the solid distribution and the residence time are evaluated with the optimal values determined. Numerical results show that, area ratio = 2:1, SCW velocity ratio = 3:1, flow ratio = 3.36:1 and inclination angle = 20° are the optimal design in this paper. A predictive correlation of the minimum fluidization velocity for the improved SCWFBR is also proposed based on the numerical data. The average error between the correlation and numerical simulation results is approximately 1.4% which strongly demonstrates its capability. Finally, based on the optimal design, the lab-scale reactor is further scaled up and the studies about two scale-up rules are carried out. Only the cold flow is simulated in this study without considering chemical reaction which would be involved in future work. 相似文献
Drug design is a complex pharmaceutical science with a long history. Many achievements have been made in the field of drug design since the end of 19th century, when Emil Fisher suggested that the drug–receptor interaction resembles the key and lock interplay. Gradually, drug design has been transformed into a coherent and well-organized science with a solid theoretical background and practical applications. Now, drug design is the most advanced approach for drug discovery. It utilizes the innovations in science and technology and includes them in its wide-ranging arsenal of methods and tools in order to achieve the main goal: discovery of effective, specific, non-toxic, safe and well-tolerated drugs. Drug design is one of the most intensively developing modern sciences and its progress is accelerated by the implication of artificial intelligence. The present review aims to capture some of the most important milestones in the development of drug design, to outline some of the most used current methods and to sketch the future perspective according to the author’s point of view. Without pretending to cover fully the wide range of drug design topics, the review introduces the reader to the content of Molecules’ Special Issue “Drug Design—Science and Practice”. 相似文献
Energetic molecular crystals are widely applied for military and civilian purposes, and molecular forcefields (FF) are indispensable for treating the microscopic issues therein. This article reviews the three types of molecular FFs that are applied widely for describing energetic crystals—classic FFs, consistent FFs, and reactive FFs (ReaxFF). The basic principle of each type of FF is briefed and compared, with the application introduced, predicting polymorph, morphology, thermodynamics, vibration spectra, thermal property, mechanics, and reactivity. Finally, the advantages and disadvantages of these FFs are summarized, and some directions of future development are suggested. 相似文献