Computational Design of Microstructure

2016 ◽  
pp. 61-100
Author(s):  
G. Anand ◽  
P. P. Chattopadhyay
Keyword(s):  
Phase Stability ◽  
Materials Science ◽  
Computational Design ◽  
Computational Techniques ◽  
Length Scale ◽  
Design Problems ◽  
Design Paradigm ◽  
Multiscale Problem ◽  
Microstructural Design ◽  
Temporal Interaction

During the last couple of decades, treatment of microstructure in materials science has been shifted from the diagnostic to design paradigm. Design of microstructure is inherently complex problems due to non linear spatial and temporal interaction of composition and parameters leading to the target properties. In most of the cases, different properties are reciprocally correlated i.e., improvement of one lead to the degradation of other. Also, the design of microstructure is a multiscale problem, as the knowledge of phenomena at range of scales from electronic to mesoscale is required for precise composition-microstructure-property determination. In the view of above, present chapter provides the introduction to computationally driven microstructure engineering in the framework of constitutive length scale in microstructure design. The important issues pertaining to design such as phase stability and interfaces has been explained. Additionally, the bird-eye view of various computational techniques in order of length scale has been introduced, with an aim to present the picture of combination of various techniques for solving microstructural design problems under various scenarios.

Computational Design of Microstructure

2017 ◽  
pp. 72-111
Author(s):  
G. Anand ◽  
P. P. Chattopadhyay
Keyword(s):  
Phase Stability ◽  
Materials Science ◽  
Computational Design ◽  
Computational Techniques ◽  
Length Scale ◽  
Design Problems ◽  
Design Paradigm ◽  
Multiscale Problem ◽  
Microstructural Design ◽  
Temporal Interaction

During the last couple of decades, treatment of microstructure in materials science has been shifted from the diagnostic to design paradigm. Design of microstructure is inherently complex problems due to non linear spatial and temporal interaction of composition and parameters leading to the target properties. In most of the cases, different properties are reciprocally correlated i.e., improvement of one lead to the degradation of other. Also, the design of microstructure is a multiscale problem, as the knowledge of phenomena at range of scales from electronic to mesoscale is required for precise composition-microstructure-property determination. In the view of above, present chapter provides the introduction to computationally driven microstructure engineering in the framework of constitutive length scale in microstructure design. The important issues pertaining to design such as phase stability and interfaces has been explained. Additionally, the bird-eye view of various computational techniques in order of length scale has been introduced, with an aim to present the picture of combination of various techniques for solving microstructural design problems under various scenarios.

scholarly journals From Separation to Incorporation - A Full-Circle Application of Computational Approaches to Performance-Based Architectural Design

2021 ◽  
pp. 189-198
Author(s):  
Yuhan Chen ◽  
Youyu Lu ◽  
Tianyi Gu ◽  
Zhirui Bian ◽  
Likai Wang ◽  
...  
Keyword(s):  
Architectural Design ◽  
Building Design ◽  
Computational Design ◽  
Synthesis Process ◽  
Computational Techniques ◽  
Building Performance ◽  
Design Problems ◽  
Full Circle ◽  
Complex Building ◽  
New Research

AbstractIn performance-based architectural design, most existing techniques and design approaches to assisting designers are primarily for a single design problem such as building massing, spatial layouts, or facade design. However, architectural design is a synthesis process that considers multiple design problems. Thus, for achieving an overall improvement in building performance, it is critical to incorporate computational techniques and methods into all key design problems. In this regard, this paper presents a full-circle application of different computational design approaches and tools to exploit the potential of building performance in driving architectural design towards more novel and sustainable buildings as well as to explore new research design paradigms for performance-based architectural design in real-world design scenarios. This paper takes a commercial complex building design as an example to demonstrate how building performance can be incorporated into different building design problems and reflect on the limitations of existing tools in supporting the architectural design.

Thermoelectrics by Computational Design: Progress and Opportunities

2021 ◽  
Vol 51 (1) ◽  
Author(s):  
Boris Kozinsky ◽  
David J. Singh
Keyword(s):  
First Principles ◽  
High Performance ◽  
Materials Science ◽  
Phonon Scattering ◽  
Transport Coefficients ◽  
Computational Design ◽  
Science Volume ◽  
Annual Review ◽  
Publication Date ◽  
Boltzmann Transport

The performance of thermoelectric materials is determined by their electrical and thermal transport properties that are very sensitive to small modifications of composition and microstructure. Discovery and design of next-generation materials are starting to be accelerated by computational guidance. We review progress and challenges in the development of accurate and efficient first-principles methods for computing transport coefficients and illustrate approaches for both rapid materials screening and focused optimization. Particularly important and challenging are computations of electron and phonon scattering rates that enter the Boltzmann transport equations, and this is where there are many opportunities for improving computational methods. We highlight the first successful examples of computation-driven discoveries of high-performance materials and discuss avenues for tightening the interaction between theoretical and experimental materials discovery and optimization. Expected final online publication date for the Annual Review of Materials Science, Volume 51 is August 2021. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.

iPattern

2017 ◽  
Vol 6 (2) ◽  
pp. 12-27
Author(s):  
Youmna Bassiouny ◽  
Rimon Elias ◽  
Philipp Paulsen
Keyword(s):  
Design Pattern ◽  
Design Patterns ◽  
Three Dimensional ◽  
Computational Design ◽  
Pattern Design ◽  
Design Problems ◽  
Innovative Design ◽  
Rule Based ◽  
Science And Art ◽  
Design Software

Computational design takes a computer science view of design, applying both the science and art of computational approaches and methodologies to design problems. This article proposes to convert design methodologies studied by designers into rule-based computational design software and help them by providing suggestions for designs to build upon given a set of primitive shapes and geometrical rules. iPattern is a pattern-making software dedicated to designers to generate innovative design patterns that can be used in a decorative manner. They may be applied on wallpapers, carpets, fabric textiles, three-dimensional lanterns, tableware, etc. The purpose is to create a modern pattern design collection that adds a new essence to the place. In order to generate creative design patterns, primitive shapes and geometrical rules are used. The generated design pattern is constructed based on the grid of the Flower of Life of the sacred geometry or similar grids constructed using primitive shapes (rectangles, squares and triangles) combined in the layout of the Flower of Life.

Preface: Advances in computational aerospace materials science and engineering

2018 ◽  
Vol 07 (01n02) ◽  
pp. 1802001
Author(s):  
Zhen Liu ◽  
Teng Yong Ng ◽  
Zishun Liu
Keyword(s):  
New Technologies ◽  
Materials Science ◽  
Rapid Development ◽  
Aerospace Engineering ◽  
Special Topic ◽  
Computational Techniques ◽  
Aerospace Materials ◽  
Science And Engineering ◽  
Aerospace Structures ◽  
Materials Science And Engineering

In the last two decades, with the rapid development of Chinese Aerospace Engineering, many emerging new technologies and methodologies have been proposed and developed in the aerospace engineering discipline. This special topic issue will offer our valued readers insights into the current development of aerospace engineering related computational aerospace materials science and engineering research now being undertaken in China. These 11 research papers include the latest research into the vibration and strength of aerospace structures, aerodynamics of aerospace shuttles and satellite structures, and aeroacoustic noise of aerospace structures. We trust this series papers will provide an overview of aerospace engineering activities in China, focussing in the most advanced computational techniques and powerful numerical methodologies being developed and employed to advance this field.

Computational Methods for the Design of Deformation Processes of Porous Materials

2002 ◽  
Author(s):  
Nicholas Zabaras ◽  
Shankar Ganapathysubramanian
Keyword(s):  
Porous Materials ◽  
Thermal Analyses ◽  
Computational Design ◽  
Design Problems ◽  
Sensitivity Equations ◽  
Material State ◽  
Deformation Processes ◽  
Continuum Sensitivity ◽  
Updated Lagrangian ◽  
Sensitivity Method

An updated Lagrangian framework of the continuum sensitivity method (CSM) is presented to address important computational design problems in the deformation processing of porous materials. Weak sensitivity equations are developed that are consistent with the kinematic, constitutive, contact and thermal analyses used in the solution of the direct thermomechanical problem. The CSM is here used to analyze die and preform computational design problems in industrial metal forming processes wherein temperature and the accumulated damage play an important role in influencing the deformation mechanism, material state and shape of the deformed workpiece.

Transferring Design Strategies From Human to Computer and Across Design Problems

2019 ◽  
Vol 141 (11) ◽  
Author(s):  
Ayush Raina ◽  
Jonathan Cagan ◽  
Christopher McComb
Keyword(s):  
Computational Design ◽  
Configuration Design ◽  
Probabilistic Representation ◽  
Design Strategies ◽  
Design Problems ◽  
Agent Based ◽  
High Performing ◽  
Transfer Strategies ◽  
Human Problem ◽  
Over Time

Abstract Solving any design problem involves planning and strategizing, where intermediate processes are identified and then sequenced. This is an abstract skill that designers learn over time and then use across similar problems. However, this transfer of strategies in design has not been effectively modeled or leveraged within computational agents. This note presents an approach to represent design strategies using a probabilistic model. The model provides a mechanism to generate new designs based on certain design strategies while solving configuration design task in a sequential manner. This work also demonstrates that this probabilistic representation can be used to transfer strategies from human designers to computational design agents in a way that is general and useful. This transfer-driven approach opens up the possibility of identifying high-performing behavior in human designers and using it to guide computational design agents. Finally, a quintessential behavior of transfer learning is illustrated by agents as transferring design strategies across different problems led to an improvement in agent performance. The work presented in this study leverages the Cognitively Inspired Simulated Annealing Teams (CISAT) framework, an agent-based model that has been shown to mimic human problem-solving in configuration design problems.

The Application of Computational Modeling to Pharmaceutical Materials Science

MRS Bulletin ◽  
2006 ◽  
Vol 31 (11) ◽  
pp. 900-904 ◽  
Author(s):  
Carl Wassgren ◽  
Jennifer Sinclair Curtis
Keyword(s):  
Fluid Dynamics ◽  
Computational Modeling ◽  
Development Process ◽  
Materials Science ◽  
Dosage Forms ◽  
Computational Techniques ◽  
Drug Development Process ◽  
Element Analysis ◽  
Pharmaceutical Dosage Forms ◽  
Pharmaceutical Materials

AbstractComputational modeling is a ubiquitous technique in materials science, but until recently this approach has not been widely applied to the drug development process. The formation of particles, their kinematics, and their response to processing stresses are increasingly being studied using computational techniques (computational fluid dynamics and discrete element analysis). These computational techniques can be predictive tools to guide scientists who are designing pharmaceutical dosage forms with specific macroscopic properties. This article gives an overview of the types of computational methods that are used in pharmaceutical materials science and provides examples of their application to some problems from the literature and the authors' own work.

scholarly journals Computational design of novel cyclic urea as HIV-1 protease inhibitor

2007 ◽  
Vol 5 (4) ◽  
pp. 1064-1072 ◽  
Author(s):  
Manga Vijjulatha ◽  
S. Kanth
Keyword(s):  
Biological Activity ◽  
Interaction Energy ◽  
Model Equation ◽  
Computational Design ◽  
Docking Studies ◽  
Computational Techniques ◽  
Ligand Interaction ◽  
Protein Ligand Interaction ◽  
Adme Properties ◽  
Hiv 1

AbstractA series of novel cyclic urea molecules 5,6-dihydroxy-1,3-diazepane-2,4,7-trione as HIV-1 protease inhibitors were designed using computational techniques. The designed molecules were compared with the known cyclic urea molecules by performing docking studies, calculating their ADME (Absorption, Distribution, Metabolism, and Excretion) properties and protein ligand interaction energy. These novel molecules were designed by substituting the P 1/P′ 1 positions (4th and 7th position of 1, 3-diazepan-2-one) with double bonded oxygens. This reduces the molecular weight and increases the bioavailability, indicating better ADME properties. The docking studies showed good binding affinity towards HIV-1 protease. The biological activity of these inhibitors were predicted by a model equation generated by the regression analysis between biological activity (log 1/K i ) of known inhibitors and their protein ligand interaction energy. The synthetic studies are in progress.

New Advances in the Functional Modeling of Electro-Mechanical Components

2002 ◽  
Author(s):  
Matthew I. Campbell ◽  
Advait Limaye
Keyword(s):  
Computational Design ◽  
Human Mind ◽  
Design Problems ◽  
Design Synthesis ◽  
Design Concepts ◽  
Topological Design ◽  
Functional Representation ◽  
Component Layout ◽  
Computational Design Synthesis ◽  
Function Sharing

This paper presents some key extensions to a representation for electromechanical components that is sufficiently detailed enough to provide for the automated construction of new design configurations. The extensions, shown here, build upon a representation that is both formal and implemented, and can handle the interactions between components even if such interactions represent only partial configurations. The results of these new additions elucidate the power and flexibility of this functional representation for electromechanical components. The method can be used as an interactive tool to allow an engineering designer to explore new design concepts or can be combined with additional software tools to achieve a computational design synthesis approach to topological design problems. The inclusion of function sharing, component layout, and qualitative dynamics achieve a closer approach to how the human mind represents components.

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