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A review of computer-aided design of paints and coatings
Publication date: March 2020Source: Current Opinion in Chemical Engineering, Volume 27Author(s): Spardha Jhamb, Markus Enekvist, Xiaodong Liang, Xiangping Zhang, Kim Dam-Johansen, Georgios M KontogeorgisThere is an immense potential for the computer-aided tools in the design of paints and coatings. Significant advances have been made, involving also the use of thermodynamic and in general property models for the study and theoretical formulation of these products. Algorithms and tools based on such models enable the formulation chemist to speed up the design process, by allowing them to focus their experimental efforts on ...
Source: Current Opinion in Chemical Engineering - February 13, 2020 Category: Chemistry Source Type: research

Rapid solidification and surface topography for additive manufacturing with beam surface heating
Publication date: June 2020Source: Current Opinion in Chemical Engineering, Volume 28Author(s): Jainagesh Akkaraju SekharThe melt pool dimensions and pool-shapes that are possible with directed beam-heating are explored with a collapsed parameter model, and compared with experimental results. The peak temperatures, temperature gradients and fluid flow velocities/cells are calculated for various beam parameters. The key solidification parameters including the interface velocity are discussed for various beam powers, beam size and interaction times. The new Maximum Entropy Production Rate (MEPR) solidification theory and its...
Source: Current Opinion in Chemical Engineering - January 31, 2020 Category: Chemistry Source Type: research

Evaluation of the residual stresses in metallic materials produced by additive manufacturing technology: effect of microstructure
Publication date: June 2020Source: Current Opinion in Chemical Engineering, Volume 28Author(s): Fardad Azarmi, Igor SevostianovAdditive manufacturing (AM) of metals and alloys opens tremendous opportunities in production of parts with complex shapes and geometries. One of the main challenges is formation of residual stress during fabrication processes which substantially affects service life of engineering components. This paper provides a brief introduction to different types, formation mechanisms, and measurement techniques of the residual stress in metals produced by AM technology. The highlight of this study is to prop...
Source: Current Opinion in Chemical Engineering - January 27, 2020 Category: Chemistry Source Type: research

Derivative-free optimization for chemical product design
Publication date: March 2020Source: Current Opinion in Chemical Engineering, Volume 27Author(s): Yijia Sun, Nikolaos V Sahinidis, Anantha Sundaram, Myun-Seok CheonThis paper motivates and guides the use of derivative-free optimization methods to solve chemical product design problems. The proposed methodology incorporates derivative-free optimization into computer-aided molecular design frameworks. Doing so facilitates the exploitation of property prediction simulators to generate accurate property models and search the complete design space to increase solution diversity. We assess derivative-free optimization algorithms ...
Source: Current Opinion in Chemical Engineering - January 17, 2020 Category: Chemistry Source Type: research

Computer-aided molecular and processes design based on quantum chemistry: current status and future prospects
Publication date: March 2020Source: Current Opinion in Chemical Engineering, Volume 27Author(s): Christoph Gertig, Kai Leonhard, André BardowComputer-Aided Molecular Design (CAMD) enables the automated exploration of chemical space and thus offers great possibilities for efficient design of chemical products. The key to reliable CAMD is a sound prediction of the properties of desired products, where quantum chemistry-based (quantum chemical, QC) prediction methods offer unique opportunities. In this article, we discuss CAMD methods based on QC and highlight two important fields of application: the design of solvents and o...
Source: Current Opinion in Chemical Engineering - January 15, 2020 Category: Chemistry Source Type: research

Engineering challenges in therapeutic protein product and process design
Publication date: March 2020Source: Current Opinion in Chemical Engineering, Volume 27Author(s): Maria M. Papathanasiou, Cleo KontoravdiBiologics represent the fastest growing sector of the pharmaceutical industry, yet their manufacture lags significantly behind that of small molecule drugs. This paper discusses the main product-related and process-related challenges during the development and production of therapeutic proteins, with particular focus on product heterogeneity and process monitoring and analytics. Emphasis is placed on novel contributions from the field of computational research that aim to enable the applic...
Source: Current Opinion in Chemical Engineering - December 26, 2019 Category: Chemistry Source Type: research

Development of solvent design methodologies using computer-aided molecular design tools
Publication date: March 2020Source: Current Opinion in Chemical Engineering, Volume 27Author(s): Nishanth G ChemmangattuvalappilThis paper presents an overview of the recent developments in the area of solvent design using computer-aided molecular design (CAMD) tools. Effective CAMD approaches are based on reliable property prediction models. In the recent years, the application range of solvent design has expanded into the design of blends and formulated products. In addition, the design of reactive solvents has been performed accurately because of the ability to predict the reaction rate constants and the design of ionic...
Source: Current Opinion in Chemical Engineering - December 26, 2019 Category: Chemistry Source Type: research

Use of three-dimensional descriptors in molecular design for biologically active compounds
Publication date: March 2020Source: Current Opinion in Chemical Engineering, Volume 27Author(s): Shweta Mapari, Kyle V CamardaComputer Aided Molecular Design is a methodology used to design novel chemical products of many varieties. The method seeks to combine functional groups to form molecules, much as chemical plant design combines unit operations to design a process. Two algorithmic steps are required for a CAMD method: a system to predict the properties of novel molecular candidates, and an algorithm to search through molecular space to identify near-optimal candidates. This review discusses recent work performed in C...
Source: Current Opinion in Chemical Engineering - December 26, 2019 Category: Chemistry Source Type: research

The multiscale approach t o the design of bio-based emulsions
Publication date: March 2020Source: Current Opinion in Chemical Engineering, Volume 27Author(s): Juliana Erika Cristina Cardona Jaramillo, Luke EK Achenie, Oscar Alberto Álvarez, Marcela Piedad Carrillo Bautista, Andrés Fernando González BarriosThe green revolution has resulted in many new opportunities and challenges for the chemical industry. Specifically, there is an increasing tendency for using natural ingredients in product formulation, and, as a result, an increase in the complexity of product formulation. A way to address this is through a multiscale strategy that allows for deeper insights into small to large s...
Source: Current Opinion in Chemical Engineering - December 26, 2019 Category: Chemistry Source Type: research

Toward data-enabled process optimization of deformable electronic polymer-based devices
Publication date: March 2020Source: Current Opinion in Chemical Engineering, Volume 27Author(s): Michael McBride, Aaron Liu, Elsa Reichmanis, Martha A GroverThe development of new material systems is often an exercise in multi-objective optimization with an insurmountable number of design variables. Experiments generally rely on Edisonian approaches that only focus on a small segment of the total design space. The rise of materials informatics approaches provides a new paradigm to advance materials development but requires accurate descriptions of complex experimental data that are often unstandardized and incomplete. The ...
Source: Current Opinion in Chemical Engineering - December 26, 2019 Category: Chemistry Source Type: research

Integrated design of renewable fuels and their production processes: recent advances and challenges
Publication date: March 2020Source: Current Opinion in Chemical Engineering, Volume 27Author(s): Andrea König, Wolfgang Marquardt, Alexander Mitsos, Jörn Viell, Manuel DahmenRational design of renewable fuels for advanced internal combustion engines aims at enabling CO2-neutral road transportation with low pollutant emissions. It requires identifying species/mixtures with favorable fuel properties and designing sustainable production processes. We have discussed opportunities and challenges of integrating fuel and production process design in 2012 [9]. The present article reviews the progress made since then. Importantly...
Source: Current Opinion in Chemical Engineering - December 26, 2019 Category: Chemistry Source Type: research

Combining additive manufacturing with microfluidics: an emerging method for developing novel organs-on-chips
Publication date: June 2020Source: Current Opinion in Chemical Engineering, Volume 28Author(s): Hao Sun, Yuan Jia, Hui Dong, Dibo Dong, Jianping ZhengAdditive manufacturing (AM) or 3D printing is an ideal technology for building flexible, complex, monolithic devices. Organs-on-chips (OOCs) are biomimetic microsystems that recapitulate the crucial structures and functions of human organs. Organ-level activities, mechanics and physiological response can be stimulated and investigated in OOCs. Convergence of AM technology along with OOCs offers a more efficient route for creating complex organ or tissue structures with precis...
Source: Current Opinion in Chemical Engineering - December 4, 2019 Category: Chemistry Source Type: research

Computer-aided solvent selection and design for efficient chemical processes
This article summarizes property models for predicting solvent effects and introduces theoretical methods for solvent selection and design. Recent developments in computer-aided solvent selection/design for four selected application areas including reaction rate acceleration, carbon capture, extractive desulfurization, and homogeneous catalyst recovery are briefly reviewed. To conclude, several remaining challenges and possible future directions are discussed. (Source: Current Opinion in Chemical Engineering)
Source: Current Opinion in Chemical Engineering - November 29, 2019 Category: Chemistry Source Type: research

Data science-enabled molecular-to-systems engineering for sustainable water treatment
Publication date: December 2019Source: Current Opinion in Chemical Engineering, Volume 26Author(s): Elvis A Eugene, William A Phillip, Alexander W DowlingAbstractGrowing social and economic pressures demand technological innovations that enable the widespread usage of unconventional sources of water. These challenges motivate the emerging fit-for-purpose paradigm, wherein water is provided at the precise quality level of the intended application. Unfortunately, to date, fundamental advances in materials and nanotechnology have been slow to advance this paradigm. Using examples from membrane science and engineering, we high...
Source: Current Opinion in Chemical Engineering - November 26, 2019 Category: Chemistry Source Type: research

Integrating the three E’s in wastewater treatment: efficient design, economic viability, and environmental sustainability
Publication date: December 2019Source: Current Opinion in Chemical Engineering, Volume 26Author(s): Kirti M. YenkieWater is often the most mispriced and misused component in domestic, industrial and agricultural sectors. The rise in world population and industrialization in developing nations has tremendously increased the demand for water and has resulted in the generation of wastewater which is contaminated with dangerous pollutants and unknown contaminants. Furthermore, if the wastewater is not treated properly the toxic pollutants will leach back into the ground ultimately contaminating the groundwater resources. Thus,...
Source: Current Opinion in Chemical Engineering - November 26, 2019 Category: Chemistry Source Type: research