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Molecular simulation of protein–polymer conjugates
Publication date: March 2019Source: Current Opinion in Chemical Engineering, Volume 23Author(s): Ping Lin, Coray M ColinaCovalently bonded proteins and synthetic polymers allow for the design of materials of interest for practical biological and non-biological applications. Chemical functionality, specificity, selectivity, and stimuli response can be engineered through a fundamental understanding of protein–polymer interactions. An overview of the significant role that computer simulations, at the atomistic and mesoscale levels, have played in our understanding of protein–polymer conjugates is provided in this review. ...
Source: Current Opinion in Chemical Engineering - March 31, 2019 Category: Chemistry Source Type: research

Advances of machine learning in molecular modeling and simulation
Publication date: March 2019Source: Current Opinion in Chemical Engineering, Volume 23Author(s): Mojtaba Haghighatlari, Johannes HachmannIn this review, we highlight recent developments in the application of machine learning for molecular modeling and simulation. After giving a brief overview of the foundations, components, and workflow of a typical supervised learning approach for chemical problems, we showcase areas and state-of-the-art examples of their deployment. In this context, we discuss how machine learning relates to, supports, and augments more traditional physics-based approaches in computational research. We c...
Source: Current Opinion in Chemical Engineering - March 31, 2019 Category: Chemistry Source Type: research

Multiscale modeling and simulations of responsive polymers
Publication date: March 2019Source: Current Opinion in Chemical Engineering, Volume 23Author(s): Zheng Chen, Jinhao Huo, Linxia Hao, Jian ZhouStimuli-responsive polymers can undergo structural changes with the variation of environmental conditions, namely pH, temperature, solvent, salt ionic strength, photo field, electrical field, and so on. In recent years, stimuli-responsive polymers have attracted extensive attention due to their smart responsive behaviors; they were widely applied as drug delivery carrier, coating, membrane, artificial organs, sensor materials, and so on. Here, we systematically review the compu...
Source: Current Opinion in Chemical Engineering - March 21, 2019 Category: Chemistry Source Type: research

Recent advances in thermodynamics and nucleation of gas hydrates using molecular modeling
Publication date: March 2019Source: Current Opinion in Chemical Engineering, Volume 23Author(s): Shivanand Kumar Veesam, Srikanth Ravipati, Sudeep N PunnathanamMolecular modeling and simulations have provided valuable insights into our understanding of science of gas hydrates. In this article, we review the role played by molecular modeling towards advancing our knowledge of gas hydrate systems, with specific focus on thermodynamics and nucleation. We highlight the key recent advances achieved through computational research that have led to (i) substantial improvement in the accuracy of the thermodynamic theory and (ii) el...
Source: Current Opinion in Chemical Engineering - March 6, 2019 Category: Chemistry Source Type: research

Highlights of (bio-)chemical tools and visualization software for computational science
Publication date: March 2019Source: Current Opinion in Chemical Engineering, Volume 23Author(s): David Dubbeldam, Jocelyne Vreede, Thijs JH Vlugt, Sofia CaleroComputational chemistry uses computer simulation to assist in solving chemical problems. Typical workflows of computational chemists include the use of dozens of utilities. 3D modeling programs are powerful tools that help researchers visualize their work and create illustrative graphics. In this review, we describe and highlight tools and visualization packages that are commonly used in the field of (bio-)chemistry and material science. (Source: Current Opinion in Chemical Engineering)
Source: Current Opinion in Chemical Engineering - March 4, 2019 Category: Chemistry Source Type: research

Hierarchical assembly of elastin materials
Publication date: June 2019Source: Current Opinion in Chemical Engineering, Volume 24Author(s): Richard Wang, Jazmin Ozsvar, Giselle C Yeo, Anthony S WeissElastin is an extracellular matrix protein polymer that imparts tissues with the ability to endure stretch-recoil cycles. The formation of elastin has been explored through its major components, such as the natural precursor tropoelastin and mimics in elastin-like polypeptides, and involves a remarkable process of hierarchical self-assembly at physiological temperatures through interactions principally between their hydrophobic sequences. These properties have made elast...
Source: Current Opinion in Chemical Engineering - March 4, 2019 Category: Chemistry Source Type: research

Chemical modification and biosynthesis of silk-like polymers
Publication date: June 2019Source: Current Opinion in Chemical Engineering, Volume 24Author(s): Takuya Katashima, Ali D Malay, Keiji NumataSilk fibers show high toughness, ductility, biocompatibility, and biodegradability due to their high-order structure. Silk materials are not limited to native fibers and also include regenerated silk materials, such as chemically modified silk materials, composite materials, and silk-inspired artificial materials synthesized through chemoenzymatic polymerization. Here, we present the concepts and methodologies associated with the different types of silk-based materials for a wide range ...
Source: Current Opinion in Chemical Engineering - March 4, 2019 Category: Chemistry Source Type: research

Adsorption–strain coupling at solid surfaces
Publication date: June 2019Source: Current Opinion in Chemical Engineering, Volume 24Author(s): Jörg WeissmüllerThis brief review inspects how chemistry or electrochemistry at a solid–vapor or solid–electrolyte interface couple to the mechanics of the solid. Emphasis is on the complementarity of two at first sight unrelated phenomena: on the one hand, adsorption or electric charging change the local tangential stresses in the solid surface; on the other hand, a tangential strain of the surface changes the adsorption enthalpy and the chemical or electric potential. One and the same materials parameter underlies these ...
Source: Current Opinion in Chemical Engineering - March 4, 2019 Category: Chemistry Source Type: research

See the unseen: applications of imaging techniques to study adsorption in microporous materials
Publication date: June 2019Source: Current Opinion in Chemical Engineering, Volume 24Author(s): Ronny Pini, Lisa JossChemical processes that incorporate porous solids (adsorbents and catalysts) include transient and spatially localised phenomena. Their thorough understanding requires the development of experimental methods that enable in situ observations made under process conditions. Imaging techniques are providing an unprecedented level of detail in the study of adsorption, both in the gas and liquid phase, including spatiotemporal measurements of adsorption equilibrium, kinetics and dynamics in microporous solids. The...
Source: Current Opinion in Chemical Engineering - February 27, 2019 Category: Chemistry Source Type: research

Recent advances in adsorption heat transformation focusing on the development of adsorbent materials
Publication date: June 2019Source: Current Opinion in Chemical Engineering, Volume 24Author(s): Emrah Hastürk, Sebastian-Johannes Ernst, Christoph JaniakAdsorption heat transformation (AHT) is an environmentally friendly energy-saving process applied for air conditioning purposes, that is, either for cooling (including also ice making and refrigeration), or heating. AHT is based on the cycling adsorption and desorption of a working fluid in a porous material. When the working fluid is driven to evaporation by the active empty sorbent material, the required heat of evaporation translates into useful cooling in thermally dr...
Source: Current Opinion in Chemical Engineering - February 24, 2019 Category: Chemistry Source Type: research

Free energy calculations for adsorption-induced deformation of flexible metal–organic frameworks
Publication date: June 2019Source: Current Opinion in Chemical Engineering, Volume 24Author(s): Hideki Tanaka, Minoru T MiyaharaFlexible metal–organic frameworks (MOFs) are characterized by their responsiveness to guest adsorption, which is called ‘gate opening’ or ‘breathing’. Free energy calculations are tools for evaluating the stability of these systems, and are crucial for understanding the adsorption-induced deformation of flexible MOFs. Herein, we highlight the recent progress in free energy calculations for the gate-opening and breathing behavior of flexible MOFs. Recently, a thermodynamic approach was pr...
Source: Current Opinion in Chemical Engineering - February 11, 2019 Category: Chemistry Source Type: research

Systematic process intensification
Publication date: Available online 6 February 2019Source: Current Opinion in Chemical EngineeringAuthor(s): Salih Emre Demirel, Jianping Li, MM Faruque HasanProcess intensification often requires innovative equipment and flowsheets to achieve significant improvement compared to traditional unit operations. Systematic methods are needed for automatic generation, screening, and discovery of promising intensification pathways at the conceptual design stage. In this contribution, we present a synopsis of the key elements of systematic process intensification (SPI), which include specification, representation, assessment, scree...
Source: Current Opinion in Chemical Engineering - February 6, 2019 Category: Chemistry Source Type: research

Synthesis of operable process intensification systems: advances and challenges
Publication date: Available online 4 February 2019Source: Current Opinion in Chemical EngineeringAuthor(s): Yuhe Tian, Efstratios N. PistikopoulosProcess intensification (PI) has been gaining increasing momentum in the chemical engineering research community and the chemical/energy industry. While many PI alternative technologies and their conventional counterparts exist, systematic approaches and tools to decide on the most promising intensified process solutions are currently rather lacking. Process Systems Engineering (PSE) can contribute uniquely to this challenge by leveraging process synthesis, design, analysis, and ...
Source: Current Opinion in Chemical Engineering - February 5, 2019 Category: Chemistry Source Type: research

Recent advances in gas-to-liquids process intensification with emphasis on reactive distillation
Publication date: Available online 28 January 2019Source: Current Opinion in Chemical EngineeringAuthor(s): Cornelius Mduduzi Masuku, Lorenz T BieglerProcess intensification (PI) is a branch of process synthesis that encompasses and impacts a number of process technologies. Research in PI has recently gained considerable attention due to challenges related to energy and the environment, alongside risks in capital investment decisions. These challenges necessitate the development of optimization-based computational tools for process synthesis and design, which enable the integration of multiple phenomena that occur at diffe...
Source: Current Opinion in Chemical Engineering - January 29, 2019 Category: Chemistry Source Type: research

An overview of process intensification methods
Publication date: Available online 25 January 2019Source: Current Opinion in Chemical EngineeringAuthor(s): Sophie Sitter, Qi Chen, Ignacio E GrossmannProcess Intensification promises novel solutions to current challenges in the chemical process industry, leading to a rapid growth in interest. There are different approaches to synthesize an intensified process, yet most are based on methods from Process Synthesis and Process Optimization. In this paper, we review those methods and provide an overview of their application in Process Intensification. We also review the evolution of phenomena-based representations, a central ...
Source: Current Opinion in Chemical Engineering - January 25, 2019 Category: Chemistry Source Type: research