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Jingjie Yeo's blog

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Multiscale Modeling of Silk and Silk‐Based Biomaterials—A Review

https://doi.org/10.1002/mabi.201800253 In celebration of Stern Family Professor of Engineering David L. Kaplan, on the occasion of his 65th birthday, we review a selection of relevant contributions of computational modeling to understand the properties of natural silk, and to the design of silk-based materials, especially combined with experimental methods.

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Silica Aerogels: A Review of Molecular Dynamics Modelling and Characterization of the Structural, Thermal, and Mechanical Properties

https://doi.org/10.1007/978-3-319-50257-1_83-1 The second volume of the Handbook of Materials Modeling is now online: We reviewed the development of new empirical molecular dynamics forcefields, novel methods of generating aerogels’ percolated backbones, and compelling algorithms for characterizing their structural, mechanical, and thermal

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Effects of CNT size on the desalination performance of an outer-wall CNT slit membrane

https://doi.org/10.1039/C8CP01191E We investigate the effect of varying carbon nanotube (CNT) size on the desalination performance through slit confinements formed by horizontally aligned CNTs stacked on top of one another. By increasing the CNT size, the results obtained from this study indicate a corresponding increase in the water flow rate, accompanied by a slight reduction in salt rejection performance.

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Unraveling the molecular mechanisms of thermo-responsive properties of silk-elastin-like proteins by integrating multiscale modeling and experiment

http://dx.doi.org/10.1039/C8TB00819A

Fresh in 2018 Journal of Materials Chemistry B HOT Papers! We present integrative experimental and computational understanding of the thermal response in adaptive hydrogels tailor-made from silk-elastin-like proteins that are tunable and responsive to multiple simultaneous external stimuli.

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Materials-by-design: computation, synthesis, and characterization from atoms to structures

https://doi.org/10.1088/1402-4896/aab4e2 In the 50 years that succeeded Richard Feynman’s exposition of the idea that there is "plenty of room at the bottom" for manipulating individual atoms for the synthesis and manufacturing processing of materials, the materials-by-design paradigm is being developed gradually through synergistic integration of experimental material synthesis and characterization with predictive computational modeling and optimization.

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Effects of oscillating pressure on desalination performance of transverse flow CNT membrane

https://doi.org/10.1016/j.desal.2018.03.029 In parallel with recent developments in carbon nanomaterials, there is growing interest in using these nanomaterials for desalination. To date, many studies have affirmed the potential of using such nanomaterials for constant pressure desalination operation. In this work, the performance of such membrane when subjected to oscillatory pressure at sub-nanosecond is investigated in detail.

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Multiscale modeling of keratin, collagen, elastin and related human diseases: Perspectives from atomistic to coarse-grained molecular dynamics simulations

https://doi.org/10.1016/j.eml.2018.01.009 Scleroproteins are an important category of proteins within the human body that adopt filamentous, elongated conformations in contrast with typical globular proteins. These include keratin, collagen, and elastin, which often serve a common mechanical function in structural support of cells and tissues. Genetic mutations alter these proteins, disrupting their functions and causing diseases.

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Advancing the frontiers of silk fibroin protein-based materials for futuristic electronics and clinical wound-healing (Invited review)

https://doi.org/10.1016/j.msec.2018.01.007 The present review will introduce the basic concepts of silk-based electronics/optoelectronics including the latest technological advances on the use of silk fibroin in combination with other functional components, with an emphasis on improving the performance of next-generation silk-based materials. It also highlights the patterning of silk fibroin to produce micro/nano-scale features, as well as the functionalization of silk fibroin to impart antimicrobial (i.e. antibacterial) properties.

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High-Strength, Durable All-Silk Fibroin Hydrogels with Versatile Processability toward Multifunctional Applications

http://onlinelibrary.wiley.com/doi/10.1002/adfm.201704757/full Hydrogels are the focus of extensive research due to their potential use in fields including biomedical, pharmaceutical, biosensors, and cosmetics. However, the general weak mechanical properties of hydrogels limit their utility. Here, pristine silk fibroin (SF) hydrogels with excellent mechanical properties are generated via a binary-solvent-induced conformation transition (BSICT) strategy.

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International Journal of Computational Materials Science and Engineering (IJCMSE)

As the Editorial Board member of IJCMSE, I enthusiastically welcome the high quality submissions from the community of iMechanica. The objective of the journal is the publication and wide electronic dissemination of innovative and consequential research in all aspects computational materials science and engineering, featuring the most advanced mathematical modeling and numerical methodology developments.

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Unusually low and density-insensitive thermal conductivity of three-dimensional gyroid graphene

http://dx.doi.org/10.1039/C7NR04455K Graphene has excellent mechanical, thermal and electrical properties. However, there are limitations in utilizing monolayers of graphene for mechanical engineering applications due to its atomic thickness and lack of bending rigidity. Synthesizing graphene aerogels or foams is one approach to utilize graphene in three-dimensional bulk forms. Recently, graphene with a gyroidal geometry has been proposed.

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Free-standing graphene slit membrane for enhanced desalination

http://dx.doi.org/10.1016/j.carbon.2016.09.043 This study considers two novel ideas to further explore and enhance the graphene membrane for desalination. Firstly, while earlier molecular dynamics (MD) simulations studies have used frozen membranes, free-standing membrane is considered here. Since 2D membranes are usually embedded on porous support in the experimental reverse osmosis (RO) process, the free-standing membrane can more accurately model the behavior expected during operation.

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Effects of Nanoporosity on the Mechanical Properties and Applications of Aerogels in Composite Structures

Newly published book chapter - http://link.springer.com/chapter/10.1007/978-3-319-31662-8_4 Aerogels are ultralight solids with nanoporous structure and are one of the world’s lightest materials available in the market. It is a dry gel, principally made up of 99.8 % of air and weighing just around three times that of air. The first aerogels were realized in 1931, when Kistler (J Phys Chem 36:52–64, 1932) attempted to remove liquid from a wet gel.

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Effects of Nanoporosity on the Mechanical Properties and Applications of Aerogels in Composite Structures

Newly published book chapter - http://link.springer.com/chapter/10.1007/978-3-319-31662-8_4 Aerogels are ultralight solids with nanoporous structure and are one of the world’s lightest materials available in the market. It is a dry gel, principally made up of 99.8 % of air and weighing just around three times that of air. The first aerogels were realized in 1931, when Kistler (J Phys Chem 36:52–64, 1932) attempted to remove liquid from a wet gel.

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Adsorption and Conformational Evolution of Alpha-Helical BSA Segments on Graphene: A Molecular Dynamics Study

http://dx.doi.org/10.1142/S1758825116500216 Molecular dynamics (MD) simulations are performed to investigate the adsorption mechanics and conformational dynamics of single and multiple bovine serum albumin (BSA) peptide segments on single-layer graphene through analysis of parameters such as the root-mean-square displacements, number of hydrogen bonds, helical content, inter- action energies, and motions of mass center of the peptides.

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Peptide–Graphene Interactions Enhance the Mechanical Properties of Silk Fibroin

http://pubs.acs.org/doi/abs/10.1021/acsami.5b05615 Studies reveal that biomolecules can form intriguing molecular structures with fascinating functionalities upon interaction with graphene. Then, interesting questions arise. How does silk fibroin interact with graphene? Does such interaction lead to an enhancement in its mechanical properties?

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ICCM 2015: MS-049 Computational Modelling of Biological and Biochemical Systems

The 6th International Conference on Computational Methods (ICCM2015) is slated to held in Auckland, New Zealand, on the 14th of July, 2015. It is my greatest pleasure to invite interested participants to submit their abstracts for presentation at a mini-symposium which I am organizing, titled:

MS-049 Computational Modelling of Biological and Biochemical Systems

 

For further information, please visit the official websites:

http://www.sci-en-tech.com/ICCM/index.php/ICCM2015/2015

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