Characterization of storage modulus of starch suspensions during the initial stages of pasting using Stokesian dynamics simulations

2021 ◽  
pp. 107010
Author(s):  
Gnana Prasuna Desam ◽  
Nader Laal Dehghani ◽  
Ganesan Narsimhan ◽  
Vivek Narsimhan
Keyword(s):  
Storage Modulus ◽  
Stokesian Dynamics ◽  
Dynamics Simulations

scholarly journals Characterization of design grammar of peptides for regulating liquid droplets and aggregates of FUS

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Kiyoto Kamagata ◽  
Rika Chiba ◽  
Ichiro Kawahata ◽  
Nanako Iwaki ◽  
Saori Kanbayashi ◽  
...  
Keyword(s):  
Amino Acid ◽  
Electrostatic Interactions ◽  
Amyloid Fibrils ◽  
Droplet Formation ◽  
Liquid Droplets ◽  
Proof Of Concept ◽  
Aggregate Formation ◽  
Fused In Sarcoma ◽  
Dynamics Simulations

AbstractLiquid droplets of aggregation-prone proteins, which become hydrogels or form amyloid fibrils, are a potential target for drug discovery. In this study, we proposed an experiment-guided protocol for characterizing the design grammar of peptides that can regulate droplet formation and aggregation. The protocol essentially involves investigation of 19 amino acid additives and polymerization of the identified amino acids. As a proof of concept, we applied this protocol to fused in sarcoma (FUS). First, we evaluated 19 amino acid additives for an FUS solution and identified Arg and Tyr as suppressors of droplet formation. Molecular dynamics simulations suggested that the Arg additive interacts with specific residues of FUS, thereby inhibiting the cation–π and electrostatic interactions between the FUS molecules. Second, we observed that Arg polymers promote FUS droplet formation, unlike Arg monomers, by bridging the FUS molecules. Third, we found that the Arg additive suppressed solid aggregate formation of FUS, while Arg polymer enhanced it. Finally, we observed that amyloid-forming peptides induced the conversion of FUS droplets to solid aggregates of FUS. The developed protocol could be used for the primary design of peptides controlling liquid droplets and aggregates of proteins.

scholarly journals An instrumented sample holder for time-lapse microtomography measurements of snow under advective airflow

2014 ◽  
Vol 3 (2) ◽  
pp. 179-185 ◽  
Author(s):  
P. P. Ebner ◽  
S. A. Grimm ◽  
M. Schneebeli ◽  
A. Steinfeld
Keyword(s):  
Structural Changes ◽  
Time Lapse ◽  
Temperature Gradients ◽  
Sample Holder ◽  
Experimental Characterization ◽  
Computational Fluid Dynamics Simulations ◽  
Dynamics Simulations ◽  
Snow Samples

Abstract. An instrumented sample holder was developed for time-lapse microtomography of snow samples to enable in situ nondestructive spatial and temporal measurements under controlled advective airflows, temperature gradients, and air humidities. The design was aided by computational fluid dynamics simulations to evaluate the airflow uniformity across the snow sample. Morphological and mass transport properties were evaluated during a 4-day test run. This instrument allows the experimental characterization of metamorphism of snow undergoing structural changes with time.

Experimental and molecular dynamics study of boron nitride nanotube-reinforced polymethyl methacrylate composites

2019 ◽  
Vol 54 (1) ◽  
pp. 3-11 ◽  
Author(s):  
Sumit Sharma ◽  
Prince Setia ◽  
Rakesh Chandra ◽  
Nitin Thakur
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
Storage Modulus ◽  
Polymethyl Methacrylate ◽  
Loss Factor ◽  
Boron Nitride Nanotubes ◽  
Weight Percentage ◽  
Dynamics Simulations

Heat dissipation is very essential for the efficient working of electronic devices. There is a widespread demand for high thermal conductivity materials. Boron nitride nanotubes have high thermal conductivity but due to their poor interfacial adhesion with polymers, their use as heat dissipating material is restricted. In this study, a silane-coupling agent has been used to modify the boron nitride nanotubes. These tubes were then inserted in polymethyl methacrylate matrix. Various properties such as thermal conductivity, storage modulus, and loss factor have been predicted. Molecular dynamics simulations have also been used for accurate prediction of the properties of boron nitride nanotubes/polymethyl methacrylate composites. The boron nitride nanotubes weight percentage was varied from 0% to 70% for studying the effect on thermal conductivity, storage modulus, and loss factor. The experimentally obtained thermal conductivity increased rapidly from 0.6 W/mK at 40 wt.% of boron nitride nanotubes to about 3.8 W/mK at 80 wt.% of boron nitride nanotubes in polymethyl methacrylate matrix (an increase of nearly 533%). A similar trend was obtained using molecular dynamics simulations. The storage modulus increased from 2 GPa (for pure polymethyl methacrylate) to about 5 GPa (for 70 wt.% boron nitride nanotubes). The glass transition temperature of boron nitride nanotubes/polymethyl methacrylate composites shifted to higher temperatures with an increase in boron nitride nanotubes weight percentage.

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