Computational screening and design of nanoporous membranes for efficient carbon isotope separation

Stable isotopes have been routinely used in chemical sciences,medical treatment and agricultural research.Conventional technologies to produce high-purity isotopes entail lengthy separation processes that often suffer from low selectivity and poor energy efficiency.Recent advances in nanoporous materials open up new opportunities for more efficient isotope enrichment and separation as the pore size and local chemical environment of such materials can be engineered with atomic precision.In this work,we demonstrate the unique capability of nanoporous membranes for the separation of stable carbon isotopes by computational screening a materials database consisting of 12,478 computation-ready,experimental metal-organic frameworks(MOFs).Nanoporous materials with the highest selectivity and membrane performance scores have been identified for separation of^(12)CH_4/^(13)CH_4 at the ambient condition(300 K).Analyzing the structural features and metal sites of the promising MOF candidates offers useful insights into membrane design to further improve the performance.An upper limit of the efficiency has been identified for the separation of^(12)CH_4/^(13)CH_4 with the existing MOFs and those variations by replacement of the metal sites.

Green biomanufacturing promoted by automatic retrobiosynthesis planning and computational enzyme design

Biomanufacturing,which uses renewable resources as raw materials and uses biological processes to produce energy and chemicals,has long been regarded as a production model that replaces the unsustainable fossil economy.The construction of non-natural and efficient biosynthesis routes of chemicals is an important goal of green biomanufacturing.Traditional methods that rely on experience are difficult to support the realization of this goal.However,with the rapid development of information technology,the intelligence of biomanufacturing has brought hope to achieve this goal.Retrobiosynthesis and computational enzyme design,as two of the main technologies in intelligent biomanufacturing,have developed rapidly in recent years and have made great achievements and some representative works have demonstrated the great value that the integration of the two fields may bring.To achieve the final integration of the two fields,it is necessary to examine the information,methods and tools from a bird’s-eye view,and to find a feasible idea and solution for establishing a connection point.For this purpose,this article briefly reviewed the main ideas,methods and tools of the two fields,and put forward views on how to achieve the integration of the two fields.

Computational design of proteins with novel structure and functions

Computational design of proteins is a relatively new field, where scientists search the enormous sequence space for sequences that can fold into desired structure and perform desired functions. With the computational approach, proteins can be designed, for example, as regulators of biological processes, novel enzymes, or as biotherapeutics. These approaches not only provide valuable information for understanding of sequence-structure-function relations in proteins, but also hold promise for applications to protein engineering and biomedical research. In this review, we briefly introduce the rationale for computational protein design, then summarize the recent progress in this field, including de novo protein design, enzyme design, and design of protein-protein interactions. Challenges and future prospects of this field are also discussed.

Computational design of promising 2D electrode materials for Li-ion and Li–S battery applications

Lithium-ion batteries(LIBs)and lithium-sulfur(Li–S)batteries are two types of energy storage systems with significance in both scientific research and commercialization.Nevertheless,the rational design of electrode materials for overcoming the bottlenecks of LIBs and Li–S batteries(such as low diffusion rates in LIBs and low sulfur utilization in Li–S batteries)remain the greatest challenge,while two-dimensional(2D)electrodes materials provide a solution because of their unique structural and electrochemical properties.In this article,from the perspective of ab-initio simulations,we review the design of 2D electrode materials for LIBs and Li–S batteries.We first propose the theoretical design principles for 2D electrodes,including stability,electronic properties,capacity,and ion diffusion descriptors.Next,classified examples of promising 2D electrodes designed by theoretical simulations are given,covering graphene,phosphorene,MXene,transition metal sulfides,and so on.Finally,common challenges and a future perspective are provided.This review paves the way for rational design of 2D electrode materials for LIBs and Li–S battery applications and may provide a guide for future experiments.

Architectural Teaching and Design Computing： A Didactic Experience in a Brazilian Architecture Course

In the last years, architectural practice has been confronted with a paradigm shift towards the application of digital methods in design activities. In this regard, it is a pedagogic challenge to provide a suitable computational background for architectural students, to improve their ability to apply algorithmic-parametric logic, as well as fabrication and prototyping resources to design problem solving. This challenge is even stronger when considering less favored social and technological contexts, such as in Brazil, for example. In this scenario, this article presents and discusses the procedures and the results from a didactic experience carried out in a design computing-oriented discipline, inserted in the curriculum of a Brazilian architecture course. Hence, this paper shares some design computing teaching experiences and presents some results on computational methods and creative approaches, with a view to contribute to a better understanding about the relations between logical thinking, mathematics and architectural design processes.

Mass Customization and Design for High Density Indemnificatory Housing in China

The use of computer in architectural design shouldn’t sacrifice the pursuit of a human-oriented built environment.The technological applications should be legitimated by the objectives and motivations in multiple dimensions,but not abuse its generative power against the social and cultural interests.This article is based upon our synthetic computational design research for high density indemnificatory housing in China(Fig.1),which challenges the conventional standard design for large scale social housing in the Industrial Era,and reflects our exploration for innovative,multi-disciplinary,systematic and synthetic design in the new design paradigm of computation.It also promotes to shift the privilege of cutting-edge design techniques and avant-garde concepts from the“High(end)Architecture”to the ordinary architecture during the unprecedented built-environment development in China.Architectural design should have no discrimination between the Olympic stadiums in the capital and the social housing in the subordinate developed cities,as they both need to be innovative and meaningful.The final design research outputs address sustainable transformation initiated by the residents during the whole life span of the housing.We believe that the human factor(including stakeholders,users,designers and builders)is even more important in architectural design,city planning,urban design,landscape and interior design while technology development is accelerating.Conceptualization,imagination and systemization would become significant pacemakers which perpetuate design innovation.

Random fractal-based computational design of an ice-ray (IR) lattice shell structure

Chinese ice-ray (IR) lattices, known for their intricate and visually fascinating random patterns as decorative elements in traditional 18th-century Chinese window design, exhibit underlying stiffness as latticed window fences. Such unique patterns represent a new morphology within the family of stochastic lattices. However, the latent structural potential within the random patterns of ice-ray lattices remains largely unexplored, particularly in the context of lattice shell design. This study systematically studies the geometric qualities of ice-ray lattice patterns and develops an algorithm to model these patterns for ice-ray lattice shell design. Subsequently, it assesses the structural feasibility and effectiveness of these lattice shells in comparison to conventional gridshells. The practicality of constructing random lattice shells using digital fabrication tools is also explored. Employing fractal geometry as a foundational framework, this research not only offers insights into the potential of ice-ray lattices for innovative lattice shell design but also introduces a new structural morphology to the field, expanding the possibilities of incorporating stochastic patterns in lattice shell design. Ultimately, it opens up new opportunities for innovative lattice shell designs, emphasizing the potential of stochastic patterns in structural applications.

A computation design method for architectural artifacts adapted from traditional Kagome bamboo basketry techniques

This study is a digital form-finding and manual fabrication experiment in woven architectural design,with one traditional weaving style,Kagome,used to scale the craft up into an architectural-scale bamboo woven artifact.Kagome is a trihexagonal pattern employed in traditional bamboo basketry as a triaxial weaving system,resulting in an object with a self-bracing capacity without the use of fasteners owing to its interlacing lattices.Although existing studies and tools have addressed triaxial weaving design and representation,the current consideration of the advantages of weaving with bamboo is insufficient.To address this research gap,this study develops a computational design method based on studies on bamboo basketry.This allows for the representation and exploration of design geometries using combinations of regular triangular meshes for the fabrication of Kagome woven bamboo artifacts.A full-scale mock-up was fabricated to evaluate the effectiveness of the method.The mock-up demonstrated the self-bracing properties of Kagome,but there were discrepancies between the mock-up and the design.Factors affecting bamboo weaving on an architectural scale have been identified within this study to inform future research on woven bamboo structures.

Computational design in architecture:Defining parametric,generative,and algorithmic design

Computation-based approaches in design have emerged in the last decades and rapidly became popular among architects and other designers.Design professionals and researchers adopted different terminologies to address these approaches.However,some terms are used ambiguously and inconsistently,and different terms are commonly used to express the same concept.This paper discusses computational design(CD)and proposes an improved and sound taxonomy for a set of key CD terms,namely,parametric,generative,and algorithmic design,based on an extensive literature review from which different definitions by various authors were collected,analyzed,and compared.

Physics towards next generation Li secondary batteries materials:A short review from computational materials design perspective

The physics that associated with the performance of lithium secondary batteries(LSB)are reviewed.The key physical problems in LSB include the electronic conduction mechanism,kinetics and thermodynamics of lithium ion migration,electrode/electrolyte surface/interface,structural(phase)and thermodynamics stability of the electrode materials,physics of intercalation and deintercalation.The relationship between the physical/chemical nature of the LSB materials and the batteries performance is summarized and discussed.A general thread of computational materials design for LSB materials is emphasized concerning all the discussed physics problems.In order to fasten the progress of the new materials discovery and design for the next generation LSB,the Materials Genome Initiative(MGI)for LSB materials is a promising strategy and the related requirements are highlighted.

Computer aided modeling and pore distribution of bionic porous bone structure

Artificial bone with porous structure is crucial for tissue scaffold and clinic implants.Scaffold provides structure support for cells and guides tissues regeneration for final tissue structure.A computational aided process of porous bone modeling was developed which described the design and fabrication of tissue scaffolds by considering intricate architecture,porosity and pore size.To simulate intricate bone structure,different constructive units were presented.In modeling process,bone contour was gotten from computed tomography(CT)images and was divided into two levels.Each level was represented by relatively reconstructive process.Pore size distribution was controlled by using mesh generation.The whole hexahedral mesh was reduced by unit structure,when a 3D mesh with various hexahedral elements was provided.The simulation results show that constructive structure of porous scaffold can meet the needs of clinic implants in accurate and controlled way.

Tall Buildings with Dynamic Facade Under Winds

Burgeoning growth of tall buildings in urban areas around the world is placing new demands on their performance under winds.This involves selection of the building form that minimizes wind loads and structural topologies that efficiently transfer loads.Current practice is to search for optimal shapes,but this limits buildings with static or fixed form.Aerodynamic shape tailoring that consists of modifying the external form of the building has shown great promise in reducing wind loads and associated structural motions as reflected in the design of Taipei 101 and Burj Khalifa.In these buildings,corner modifications of the cross-section and tapering along the height are introduced.An appealing alternative is to design a building that can adapt its form to the changing complex wind environment in urban areas with clusters of tall buildings,i.e.,by implementing a dynamic facade.To leap beyond the static shape optimization,autonomous dynamic morphing of the building shape is advanced in this study,which is implemented through a cyber–physical system that fuses together sensing,computing,actuating,and engineering informatics.This approach will permit a building to intelligently morph its profile to minimize the source of dynamic wind load excitation,and holds the promise of revolutionizing tall buildings from conventional static to dynamic facades by taking advantage of the burgeoning advances in computational design.

Energy-Efficient Federated Edge Learning with Joint Communication and Computation Design

This paper studies a federated edge learning system,in which an edge server coordinates a set of edge devices to train a shared machine learning(ML)model based on their locally distributed data samples.During the distributed training,we exploit the joint communication and computation design for improving the system energy efficiency,in which both the communication resource allocation for global ML-parameters aggregation and the computation resource allocation for locally updating ML-parameters are jointly optimized.In particular,we consider two transmission protocols for edge devices to upload ML-parameters to edge server,based on the non-orthogonal multiple access(NOMA)and time division multiple access(TDMA),respectively.Under both protocols,we minimize the total energy consumption at all edge devices over a particular finite training duration subject to a given training accuracy,by jointly optimizing the transmission power and rates at edge devices for uploading ML-parameters and their central processing unit(CPU)frequencies for local update.We propose efficient algorithms to solve the formulated energy minimization problems by using the techniques from convex optimization.Numerical results show that as compared to other benchmark schemes,our proposed joint communication and computation design significantly can improve the energy efficiency of the federated edge learning system,by properly balancing the energy tradeoff between communication and computation.

Towards the Deep Convergence of Communication and Computing in RAN: Scenarios, Architecture, Key Technologies, Challenges and Future Trends

To accommodate the diversified emerging use cases in 5G,radio access networks(RAN)is required to be more flexible,open,and versatile.It is evolving towards cloudification,intelligence and openness.By embedding computing capabilities within RAN,it helps to transform RAN into a natural cost effective radio edge computing platform,offering great opportunity to further enhance RAN agility for diversified services and improve users’quality of experience(Qo E).In this article,a logical architecture enabling deep convergence of communication and computing in RAN is proposed based on O-RAN.The scenarios and potential benefits of sharing RAN computing resources are first analyzed.Then,the requirements,design principles and logical architecture are introduced.Involved key technologies are also discussed,including heterogeneous computing infrastructure,unified computing and communication task modeling,joint communication and computing orchestration and RAN computing data routing.Followed by that,a VR use case is studied to illustrate the superiority of the joint communication and computing optimization.Finally,challenges and future trends are highlighted to provide some insights on the potential future work for researchers in this field.

Oil–water pre-separation with a novel axial hydrocyclone

A novel hydrocyclone with guide vanes, named as axial hydrocyclone(AHC), is designed to tackle the problem of oil–water separation faced by most mature oilfields. Optimal design of the AHC is carried out by using numerical methods. The effects of guide vanes, cone angle, tapered angle and overflow pipe on the oil–water separation are discussed in this paper. The results show that a double swirling flow is generated in the tapered section where oil–water separation occurs. Both the cylindrical and the tapered section have important influences on AHC performance. On the basis of single factor results, response surface methodology is employed to optimize the AHC design. The experimental results indicate that the novel AHC has an excellent performance for the oil–water separation.

Degradable magnesium-hydroxyapatite interpenetrating phase composites processed by current assisted metal infiltration in additive-manufactured porous preforms

This work explores ceramic additive manufacturing in combination with liquid metal infiltration for the production of degradable interpenetrating phase magnesium/hydroxyapatite(Mg/HA) composites. Material extrusion additive manufacturing was used to produce stoichiometric,and calcium deficient HA preforms with a well-controlled open pore network, allowing the customization of the topological relationship of the composite. Pure Mg and two different Mg alloys were used to infiltrate the preforms by means of an advanced liquid infiltration method inspired by spark plasma sintering, using a novel die design to avoid the structural collapse of the preform. Complete infiltration was achieved in 8 min, including the time for the Mg melting. The short processing time enabled to restrict the decomposition of HA due to the reducing capacity of liquid Mg. The pure Mg-base composites showed compressive yield strength above pure Mg in cast state. Mg alloy-based composites did not show higher strength than the bare alloys due to grain coarsening, but showed similar mechanical properties than other Mg/HA composites that have significantly higher fraction of metallic phase. The composites showed faster degradation rate under simulated body conditions than the bare metallic component due to the formation of galvanic pairs at microstructural level. Mg dissolved preferentially over HA leaving behind a scaffold after a prolonged degradation period. In turn, the fast production of soluble degradation products caused cell metabolic changes after 24 h of culture with not-diluted material extracts. The topological optimization and reduction of the degradation rate are the topics for future research.

IoT-Enabled Autonomous System Collaboration for Disaster-Area Management

Timely investigating post-disaster situations to locate survivors and secure hazardous sources is critical,but also very challenging and risky.Despite first responders putting their lives at risk in saving others,human-physical limits cause delays in response time,resulting in fatality and property damage.In this paper,we proposed and implemented a framework intended for creating collaboration between heterogeneous unmanned vehicles and first responders to make search and rescue operations safer and faster.The framework consists of unmanned aerial vehicles(UAVs),unmanned ground vehicles(UGVs),a cloud-based remote control station(RCS).A light-weight message queuing telemetry transport(MQTT)based communication is adopted for facilitating collaboration between autonomous systems.To effectively work under unfavorable disaster conditions,antenna tracker is developed as a tool to extend network coverage to distant areas,and mobile charging points for the UAVs are also implemented.The proposed framework’s performance is evaluated in terms of end-to-end delay and analyzed using architectural analysis and design language(AADL).Experimental measurements and simulation results show that the adopted communication protocol performs more efficiently than other conventional communication protocols,and the implemented UAV control mechanisms are functioning properly.Several scenarios are implemented to validate the overall effectiveness of the proposed framework and demonstrate possible use cases.

Investigating the adaptability and implementation of computational design methods in concept design taking plasterboard opportunities for dimensional coordination and waste reduction as a case study

Construction material offcuts is a data problem that can largely be avoided by dimensional coordination during concept design.Besides the environmental benefits,early phase coordination is beneficial to the overall design process as it integrates information not typically considered until later in the design process.However,taking reality-changing actions is often challenged by uncertainty,time constraints,and lack of integration of available tools.Acknowledging the potential of computational design in enabling architects to manage design and coordination complexities and taking plasterboard opportunities for dimensional coordination,the paper presents a review and assessment of the existing methods to interrogate what,when,and how are these adaptable to the task.The study shows that ML-based methods outperform other methods and concludes that leveraging computational design powers to reduce offcuts is not a question of a tool,but one of a strategy.Eventually,the future steps to achieving such a strategy are discussed.

RESEARCH ON THE 3-AXES ROUGH MILLING OF MULTI-SURFACES

In particular, a fair amount of the machining time may be spent in rough cutting process when a large portion of the raw material has to be removed. Therefore, an algorithm for generating the toolpath for rough cutting is suggested in the paper. The algorithm is based on an extended tracing method for plane/surface intersection is proposed for smooth surface. A 2.5D milling or parallel offset machining is to be used to significantly improve producitvity and lead to lower production costs for the sculptured multi surfaces part rough machining..

基于计算主义思想的生成建筑设计法

论文通过对计算主义的背景介绍和理解来解读目前建筑设计中出现的计算主义思想,并由此探讨基于计算主义思想的生成建筑设计法。