Design of new catalysts for ecological high-quality transportation fuels by combinatorial computational chemistry and tight-binding quantum chemical molecular dynamics approaches

Recently, we introduced a concept of combinatorial chemistry to computational chemistry and proposed a new method called “combinatorial computational chemistry”, which enables us to perform a theoretical high-throughput screening of catalysts. In the present paper, we reviewed our recent application of our combinatorial computational chemistry approach to the design of new catalysts for high-quality transportation fuels. By using our combinatorial computational chemistry techniques, we succeeded to predict new catalysts for methanol synthesis and Fischer–Tropsch synthesis. Moreover, we have succeeded in the development of chemical reaction dynamics simulator based on our original tight-binding quantum chemical molecular dynamics method. This program realizes more than 5000 times acceleration compared to the regular first-principles molecular dynamics method. Electronic- and atomic-level information on the catalytic reaction dynamics at reaction temperatures significantly contributes the catalyst design and development. Hence, we also summarized our recent applications of the above quantum chemical molecular dynamics method to the clarification of the methanol synthesis dynamics in this review.     

Dynamic composition and optimization of Web services

Process-based composition of Web services has recently gained significant momentum for the implementation of inter-organizational business collaborations. In this approach, individual Web services are choreographed into composite Web services whose integration logics are expressed as composition schema. In this paper, we present a goal-directed composition framework to support on-demand business processes. Composition schemas are generated incrementally by a rule inference mechanism based on a set of domain-specific business rules enriched with contextual information. In situations where multiple composition schemas can achieve the same goal, we must first select the best composition schema, wherein the best schema is selected based on the combination of its estimated execution quality and schema quality. By coupling the dynamic schema creation and quality-driven selection strategy in one single framework, we ensure that the generated composite service comply with business rules when being adapted and optimized.     

Transcritical CO2 refrigeration cycle with ejector-expansion device

An ejector expansion transcritical CO₂ refrigeration cycle is proposed to improve the COP of the basic transcritical CO₂ cycle by reducing the expansion process losses. A constant pressure mixing model for the ejector was established to perform the thermodynamic analysis of the ejector expansion transcritical CO₂ cycle. The effect of the entrainment ratio and the pressure drop in the receiving section of the ejector on the relative performance of the ejector expansion transcritical CO₂ cycle was investigated for typical air conditioning operation conditions. The effect of different operating conditions on the relative performance of the ejector expansion transcritical CO₂ cycle was also investigated using assumed values for the entrainment ratio and pressure drop in the receiving section of the ejector. It was found that the COP of the ejector expansion transcritical CO₂ cycle can be improved by more than 16% over the basic transcritical CO₂ cycle for typical air conditioning operation conditions.     

Performance limit for economized cycles with continuous refrigerant injection

While economizing can improve the performance of vapor compression cycles, the cost of multi-stage compressors has limited its implementation to large-scale applications. However, the development of compressors with injection ports presents new opportunities for economizing in smaller-scale applications. In addition to eliminating the need for a costly multi-stage compressor, multiple injection ports can be added at relatively low cost to further improve cycle performance. In the current study, a model was developed to study the effect of the number of injection ports on performance and determine the limit to performance with injection. The model predicts that continuous injection, in which economized refrigerant is injected at an infinite number of ports to maintain saturated vapor in the compressor, provides very significant performance improvements for air-conditioning and refrigeration applications. At standard operating conditions, the COP increases between 18% and 51% depending on the application, with higher temperature lift cycles benefiting most significantly.     

Thiol–Ene Clickable Gelatin: A Platform Bioink for Multiple 3D Biofabrication Technologies

Bioprinting can be defined as the art of combining materials and cells to fabricate designed, hierarchical 3D hybrid constructs. Suitable materials, so called bioinks, have to comply with challenging rheological processing demands and rapidly form a stable hydrogel postprinting in a cytocompatible manner. Gelatin is often adopted for this purpose, usually modified with (meth‐)acryloyl functionalities for postfabrication curing by free radical photopolymerization, resulting in a hydrogel that is cross‐linked via nondegradable polymer chains of uncontrolled length. The application of allylated gelatin (GelAGE) as a thiol–ene clickable bioink for distinct biofabrication applications is reported. Curing of this system occurs via dimerization and yields a network with flexible properties that offer a wider biofabrication window than (meth‐)acryloyl chemistry, and without additional nondegradable components. An in‐depth analysis of GelAGE synthesis is conducted, and standard UV‐initiation is further compared with a recently described visible‐light‐initiator system for GelAGE hydrogel formation. It is demonstrated that GelAGE may serve as a platform bioink for several biofabrication technologies by fabricating constructs with high shape fidelity via lithography‐based (digital light processing) 3D printing and extrusion‐based 3D bioprinting, the latter supporting long‐term viability postprinting of encapsulated chondrocytes.     

Variable wall thickness scroll geometry modeling with use of a control volume approach

In a scroll-type compressor, compression is achieved through relative contact between two spiral curves. Since the scroll invention by Leon Creux (1905), multiple methods have been developed for calculating scroll geometry. What can generally be considered the most classical method, is defining each scroll curve as the involute of a circle. Gravesen and Henriksen (2001) introduced a new method to calculate scroll geometry by deriving each scroll curve from the radius of curvature parameterized with involute angle. This allows a wide range of involute geometries to be considered not included in the classical method. In this paper, Gravesen's method is extended to the tip region to include all tip geometries involved in a two arc configuration resulting in a more comprehensive scroll geometry definition. Lastly, with parametric representation of all scroll geometry, the pocket volume can be easily solved using a derived control volume approach.     

Basic investigations on debris cooling

An experimental investigation of boiling phenomena in inductively heated particle beds has been performed. The major aim of these experiments is to provide data for validating numerical codes used in reactor safety. The experiments can be divided in three parts: boiling experiments, dryout experiments and quenching experiments. In boiling experiments, the pressure gradients have been measured along the bed height for different flow modes, different heat inputs and different system pressures. In dryout experiments, the minimum heat input has been determined for which the particle bed starts to superheat significantly above the saturation temperature. The final test series deals with the cool down behaviour of strongly superheated particles by flooding them with cold water. The initial temperatures ranged from 200 up to 900 °C in top-quenching experiments and from 230 up to 450 °C in bottom-quenching experiments. All experiments were performed with pre-oxidised stainless steel balls of 6 and 3 mm diameter in a cylindrical crucible. The bed height was 640 mm and the bed diameter was 125 mm for boiling and dryout experiments, respectively 150 mm for quenching experiments. The experimental results are compared with various available dryout models.     

Cleavage motifs of the yeast 20S proteasome beta subunits deduced from digests of enolase 1

The 436-amino acid protein enolase 1 from yeast was degraded in vitro by purified wild-type and mutant yeast 20S proteasome particles. Analysis of the cleavage products at different times revealed a processive degradation mechanism and a length distribution of fragments ranging from 3 to 25 amino acids with an average length of 7 to 8 amino acids. Surprisingly, the average fragment length was very similar between wild-type and mutant 20S proteasomes with reduced numbers of active sites. This implies that the fragment length is not influenced by the distance between the active sites, as previously postulated. A detailed analysis of the cleavages also allowed the identification of certain amino acid characteristics in positions flanking the cleavage site that guide the selection of the P1 residues by the three active beta subunits. Because yeast and mammalian proteasomes are highly homologous, similar cleavage motifs might be used by mammalian proteasomes. Therefore, our data provide a basis for predicting proteasomal degradation products from which peptides are sampled by major histocompatibility complex class I molecules for presentation to cytotoxic T cells.     

Charakterisierung der Haftung eines Schichtverbundes aus Edelmetall – Aufbrennlegierung und Dentalkeramik

Characterisation of Adherence of Precious Alloy to Dental Ceramic Laminated metal-ceramic composites were produced from two Aubase alloys and two ceramic powders. For part of the specimen an extra Aurich layer was brought into the metal-ceramic interface. Microscopic investigations showed enrichment of non precious alloying elements in the metallic region adjacent to the interface and a sheet of enhanced porosity (about 5–15%) in the ceramic region adjacent to the interface. After producing a Chevron notch in the interface the composite specimens were fractured in a controlled mode in four point bending. As the crack was at least partly running along the ceramic zone of enhanced porosity near the interface, the average crack resistance R? of the interface could be determined. In specimens without an extra Au-rich layer R? was between 3 and 12 J/m² and thus less than the R?-value of the ceramic (R? 12 J/m²). The relatively large scatter is supposed to be mainly due to internal stresses. Specimens containing an extra Au-rich layer showed high R?-values (up to 36 J/m²) due to good interlocking of metal and ceramic.     

Modeling of a semi-hermetic CO2 reciprocating compressor including lubrication submodels for piston rings and bearings

A comprehensive model for a semi-hermetic CO₂ reciprocating compressor is presented. This comprehensive model is composed of three main sub-models simulating the geometry and kinematics, the compression process, and frictional power loss. Valve and leakage sub-models are included in the compression process model. The frictional power loss model includes the friction at the bearings and between the piston ring and cylinder wall. The predicted results of the comprehensive model are validated using external compressor performance measurements of compressor input power and mass flow rate. The mass flow rate and compressor input power are predicted to within 4.03% and 6.43% mean absolute error, respectively, compared to the experimental datum. Additionally, a parametric study is presented which investigates compressor performance as a function of the stroke-to-bore ratio.