Effects of the asphaltene structure and the tetralin/heptane solvent ratio on the size and shape of asphaltene aggregates

2017 ◽  
Vol 19 (21) ◽  
pp. 13931-13940 ◽  
Author(s):  
Hwankyu Lee ◽  
Yong-Kul Lee
Keyword(s):  
Force Fields ◽  
Solvent Mixture ◽  
Coarse Grained ◽  
Solvent Ratio ◽  
Alkyl Chains ◽  
Size And Shape ◽  
Asphaltene Structure

Asphaltene molecules, which consist of differently hydrogenated polyaromatic cores grafted with side alkyl chains of different sizes and grafting densities, were simulated with a solvent mixture of heptane and tetralin using coarse-grained force fields.

Self-assembling behaviour of a modified aromatic amino acid in competitive medium

Soft Matter ◽  
2020 ◽  
Vol 16 (28) ◽  
pp. 6599-6607 ◽  
Author(s):  
Pijush Singh ◽  
Souvik Misra ◽  
Nayim Sepay ◽  
Sanjoy Mondal ◽  
Debes Ray ◽  
...  
Keyword(s):  
Amino Acid ◽  
Self Assembly ◽  
Aromatic Amino Acid ◽  
Photophysical Properties ◽  
Solvent Mixture ◽  
The Self ◽  
Solvent Ratio ◽  
Self Assembling

The self-assembly and photophysical properties of 4-nitrophenylalanine (4NP) are changed with the alteration of solvent and final self-assembly state of 4NP in competitive solvent mixture and are dictated by the solvent ratio.

Transferability of coarse-grained force fields: The polymer case

2008 ◽  
Vol 128 (6) ◽  
pp. 064904 ◽  
Author(s):  
Paola Carbone ◽  
Hossein Ali Karimi Varzaneh ◽  
Xiaoyu Chen ◽  
Florian Müller-Plathe
Keyword(s):  
Force Fields ◽  
Coarse Grained

scholarly journals A new protein nucleic-acid coarse-grained force field based on the UNRES and NARES-2P force fields

2018 ◽  
Vol 39 (28) ◽  
pp. 2360-2370 ◽  
Author(s):  
Adam K. Sieradzan ◽  
Artur Giełdoń ◽  
Yanping Yin ◽  
Yi He ◽  
Harold A. Scheraga ◽  
...  
Keyword(s):  
Nucleic Acid ◽  
Force Field ◽  
Force Fields ◽  
Coarse Grained ◽  
Protein Nucleic Acid ◽  
New Protein

scholarly journals Extraction Solvents Composition Effect In Biodiesel Production From Microalgae Consortium Botryococcus Braunii And Dunaliella Sp.

Khazanah ◽  
2020 ◽  
Vol 12 (2) ◽  
Author(s):  
Tiara Nur Azizah ◽  
◽  
Alya Putri Ramadhanty ◽  
Nadya Feranika ◽  
◽  
...  
Keyword(s):  
Fossil Fuels ◽  
Production Capacity ◽  
Water Concentration ◽  
Soxhlet Extraction ◽  
Botryococcus Braunii ◽  
Solvent Mixture ◽  
Biodiesel Production ◽  
Solvent Ratio ◽  
Extraction Solvent ◽  
Biodiesel Synthesis

Indonesia has entered an energy emergency phase, proven that Indonesia is no longer a surplus oil producer due to the productivity of the wells decrease over the years and the pattern of people's consumption of fossil fuels has been exceeding the production capacity. Therefore, we need the right solution to overcome this problem, which is developing biodiesel as renewable energy based on microalgae oil. The microalgae used in this research is the consortium of microalgae Botryococcus braunii and Dunaliella sp. Microalgae were cultivated and harvested through the dewatering process with 1 g naoh/1 L water concentration. Water contents of cultivated Botryococcus braunii are 60.2505% while Dunaliella sp. Is 64.5002%. The oil from microalgae is obtained by extracted dry microalgae through the soxhlet extraction (leaching) method with mixed solvent n-hexane and ethanol as the co-solvent using a variety of solvent ratio 2:1 and 3:1. Pure microalgae consortium oil separated from the solvent using the distillation process then analyzed with GC-FID. The analysis result is trans-linoleic acid is the most dominant fatty acid contained in this oil. Transesterification process with cao (1.5% of oil weight) as a catalyst. The results obtained from this study are the oil yield 72% extracted with a solvent mixture of n-hexane and ethanol 2:1 and 60.4% for 3:1. The biodiesel synthesis resulted in the amount of yield obtained from the solvent ratio 2:1 extraction is 94.3%, while with solvent ratio 3:1 is 79.2%. The quality of both biodiesels has met the requirements of SNI 7182:2015 and ASTM D7467, except the density of biodiesel with extraction solvent composition 3:1 which is below the standard. Therefore, the best biodiesel quality is obtained from microalgae consortium’s oil with the composition of extraction solvent 2:1.

Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields

2019 ◽  
Vol 59 (10) ◽  
pp. 4278-4288 ◽  
Author(s):  
James L. McDonagh ◽  
Ardita Shkurti ◽  
David J. Bray ◽  
Richard L. Anderson ◽  
Edward O. Pyzer-Knapp
Keyword(s):  
Machine Learning ◽  
Force Fields ◽  
Coarse Grained ◽  
Molecular Force
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