Current Opinion in Chemical Engineering Current Opinion in Chemical Engineering RSS feedThis is an RSS file. You can use it to subscribe to this data in your favourite RSS reader or to display this data on your own website or blog.

Pyrolysis kinetics for lignocellulosic biomass-to-oil from molecular modeling
Publication date: March 2019Source: Current Opinion in Chemical Engineering, Volume 23Author(s): Phillip R WestmorelandWoody biomass is complex molecularly. It has long been used successfully as a chemical feedstock without understanding its components and their pyrolysis behavior at a molecular level, but such an understanding would bring new flexibility and control to processing design and operation. Recent data and modeling have in combination made much of cellulose pyrolysis quantitatively predictable. Hemicellulose and lignin are approaching that point, while predicting whole-wood pyrolysis is still complicated by fac...
Source: Current Opinion in Chemical Engineering - May 10, 2019 Category: Chemistry Source Type: research

Studying surfactants adsorption on heterogeneous substrates
Publication date: March 2019Source: Current Opinion in Chemical Engineering, Volume 23Author(s): Alberto StrioloSurface active compounds are continually designed and formulated to advance a large number of modern applications. In the past, the key design principle was the amount of surfactants adsorbed on a surface, because most attention was on changing the substrate wettability. As technology progresses, this is no longer sufficient, and the community is interested in preparing uniform surfactant films on a variety of substrates, typically characterised by surface roughness, both geometric and chemical. Much of our under...
Source: Current Opinion in Chemical Engineering - May 10, 2019 Category: Chemistry Source Type: research

Recent advances in machine learning towards multiscale soft materials design
Publication date: March 2019Source: Current Opinion in Chemical Engineering, Volume 23Author(s): Nicholas E Jackson, Michael A Webb, Juan J de PabloAbstractThe multiscale design of soft materials requires an ensemble of computational techniques spanning quantum-chemistry to molecular dynamics to continuum modeling. The recent emergence of machine-learning (ML) and modern optimization algorithms has accelerated material property prediction, as well as stimulated the development of hybrid ML/molecular modeling methodologies capable of providing physical insights unobtainable from purely physics-based modeling and intuition. ...
Source: Current Opinion in Chemical Engineering - April 29, 2019 Category: Chemistry Source Type: research

Computational screening of electrolyte materials: status quo and open problems
Publication date: March 2019Source: Current Opinion in Chemical Engineering, Volume 23Author(s): Maxim A Makeev, Nav Nidhi RajputDevelopment of novel approaches for designing advanced energy storage devices generally requires a fundamental understanding of the atomic structure of and processes in constituent materials. Correspondingly, the modern-day frameworks for computational design of electrolyte materials extensively employ either quantum calculations or atomistic simulation methods, or often, a combination thereof. Within the frameworks of recently devised approaches, these two computational methods are augmented by ...
Source: Current Opinion in Chemical Engineering - April 29, 2019 Category: Chemistry Source Type: research

The growing merits and dwindling limitations of bacterial cellulose-based tissue engineering scaffolds
Publication date: June 2019Source: Current Opinion in Chemical Engineering, Volume 24Author(s): Maren Roman, Alexander P Haring, Timothy J BertucioSince its commercialization in the late 1980s and the concurrent emergence of the field of tissue engineering, bacterial cellulose (BC) has attracted growing attention as a tissue engineering scaffold. It is commonly accepted that tissue scaffolds for implantation into the human body should be biocompatible, that is, non-toxic and non-immunogenic, biodegradable, and biomimetic, that is, mimic the tissue closely in structure and performance. In addition, ideal tissue scaffolds ar...
Source: Current Opinion in Chemical Engineering - April 29, 2019 Category: Chemistry Source Type: research

Open-source molecular modeling software in chemical engineering
Publication date: March 2019Source: Current Opinion in Chemical Engineering, Volume 23Author(s): Peter T Cummings, Justin B GilmerThe molecular modeling community within chemical engineering has been rapidly growing for several decades. This was recognized formally by the American Institute of Chemical Engineers in 2000 with the establishment of a new programming group, the Computational and Molecular Science and Engineering Forum (CoMSeF). Many researchers in this community have embraced the principles of open source software, and have made significant contributions to the portfolio of open-source software available for u...
Source: Current Opinion in Chemical Engineering - April 25, 2019 Category: Chemistry Source Type: research

Simulation methods for liquid–liquid phase separation of disordered proteins
Publication date: March 2019Source: Current Opinion in Chemical Engineering, Volume 23Author(s): Gregory L Dignon, Wenwei Zheng, Jeetain MittalLiquid–liquid phase separation of intrinsically disordered proteins (IDPs) and other biomolecules is a highly complex but robust process used by living systems. Drawing inspiration from biology, phase separating proteins have been successfully utilized for promising applications in fields of materials design and drug delivery. These protein-based materials are advantageous due to the ability to finely tune their stimulus-responsive phase behavior and material properties, and the a...
Source: Current Opinion in Chemical Engineering - April 25, 2019 Category: Chemistry Source Type: research

About the role of adsorption in inorganic and composite membranes
Publication date: June 2019Source: Current Opinion in Chemical Engineering, Volume 24Author(s): Anne Julbe, Martin Drobek, André AyralAdsorption phenomena and surface-derived reactions on interfaces are fundamentally important processes in environmental chemistry, energy, catalysis, or materials processing, and play a crucial role in the control of membrane performance. Adsorption of species at the surface of membrane materials has been a vast topic of investigation for decades, with both fundamental impact and direct spin-off in industry. In this minireview, the pivotal role of adsorption for both gas-phase and liquid-ph...
Source: Current Opinion in Chemical Engineering - April 21, 2019 Category: Chemistry Source Type: research

Operando computational catalysis: shape, structure, and coverage under reaction conditions
Publication date: March 2019Source: Current Opinion in Chemical Engineering, Volume 23Author(s): Jenoff E De Vrieze, GT Kasun Kalhara Gunasooriya, Joris W. Thybaut, Mark SaeysThe rapid development of characterization techniques has brought the dreams of observing individual catalytic turnovers on a catalyst surface ever closer. A similar evolution is taking place in computational catalysis, where models of the catalyst particle, and of the active site and its local environment, have become increasingly realistic. Together, these developments are key steps toward predictive first principle kinetic models. Here, we illustrat...
Source: Current Opinion in Chemical Engineering - April 16, 2019 Category: Chemistry Source Type: research

Alternatives to conventional ensemble averages for thermodynamic properties
Publication date: March 2019Source: Current Opinion in Chemical Engineering, Volume 23Author(s): Andrew J Schultz, David A KofkeLong-established molecular theories often can provide good analytical estimates of thermodynamic properties for simple molecular models. Molecular simulation, on the other hand, can provide exact properties for the same models, or others that are arbitrarily realistic, but requires significantly more computational expense. Recent developments enable molecular simulation to improve performance by exploiting information available from approximate theories. The connection is formed via alternative en...
Source: Current Opinion in Chemical Engineering - April 13, 2019 Category: Chemistry Source Type: research

Atomic-scale modeling toward enabling models of surface nanostructure formation in plasma-facing materials
Publication date: March 2019Source: Current Opinion in Chemical Engineering, Volume 23Author(s): Dimitrios Maroudas, Brian D WirthDesigning plasma-facing components (PFCs) that can tolerate the extreme heat and particle flux exposure conditions inside a fusion reactor core is one of the major obstacles toward the practical realization of nuclear fusion. In this article, atomic-scale simulation findings are reviewed that provide a fundamental understanding of the dynamical response of tungsten, an important PFC material, to reactor-relevant plasma exposure conditions leading to helium implantation. This hierarchy of simulat...
Source: Current Opinion in Chemical Engineering - April 11, 2019 Category: Chemistry Source Type: research

Toward rational algorithmic design of collagen-based biomaterials through multiscale computational modeling
Publication date: June 2019Source: Current Opinion in Chemical Engineering, Volume 24Author(s): Nan Zhang, Yuan Cheng, Xiaoling Hu, Jingjie YeoInspired by the complex diversity of collagenous materials in mammalian tissue, collagen-based biomaterials are increasingly utilized for developing drug delivery vehicles and regenerative tissue engineering. Collagen’s broad utility poses important engineering challenges for the rational and predictive design of the resultant biomaterial’s physical and chemical properties. We review the most recent developments in multiscale computational modeling of collagen-based biomaterials...
Source: Current Opinion in Chemical Engineering - April 11, 2019 Category: Chemistry Source Type: research

Process engineering advances in pharmaceutical and chemical industries: digital process design, advanced rectification, and continuous filtration
Publication date: Available online 9 April 2019Source: Current Opinion in Chemical EngineeringAuthor(s): Levente L Simon, Anton A Kiss, Jan Cornevin, Rafiqul GaniThis review paper presents some of the topics discussed at the 2018 ‘Chemical process development trends’ seminar organized by the Swiss Process and Chemical Engineers Society in Basel, Switzerland. The first subject covers the use of computer aided tools for systematic reaction route selection, the second one addresses the recent development in the field of process intensification with a focus on reactive distillation and dividing wall column technology, and ...
Source: Current Opinion in Chemical Engineering - April 10, 2019 Category: Chemistry Source Type: research

Modeling hydrodynamic interactions in soft materials with multiparticle collision dynamics
Publication date: March 2019Source: Current Opinion in Chemical Engineering, Volume 23Author(s): Michael P Howard, Arash Nikoubashman, Jeremy C PalmerMultiparticle collision dynamics (MPCD) is a flexible and robust mesoscale computational technique for simulating solvent-mediated hydrodynamic interactions in soft materials. Here, we provide a critical overview of the MPCD method and summarize its current strengths and limitations. The capabilities of the method are highlighted by reviewing its recent applications to simulate diverse phenomena, ranging from the flow of complex fluids and thermo-osmotic transport to bacteria...
Source: Current Opinion in Chemical Engineering - April 8, 2019 Category: Chemistry Source Type: research

Resonance laser-induced processes and energy transformations in adsorbed layers
Publication date: June 2019Source: Current Opinion in Chemical Engineering, Volume 24Author(s): Alexey A Tsyganenko, Tatyana N Kompaniets, Roman G Novikov, Oleg S PestsovThe advances in the studies of resonance laser-induced processes in heterogeneous systems are considered. Despite the advantages of adsorbed state at the interfaces, the attempts to implement isotope separation by direct processes of laser-induced desorption were not successful. Studies of different surface processes induced by IR laser radiation demonstrate a resonance character of the action, but the anticipated isotopic selectivity was never observed, a...
Source: Current Opinion in Chemical Engineering - April 4, 2019 Category: Chemistry Source Type: research