scholarly journals Self-assembly, interfacial properties, interactions with macromolecules and molecular modelling and simulation of microbial bio-based amphiphiles (biosurfactants). A tutorial review

2021 ◽  
Author(s):  
Niki Baccile ◽  
Chloé Seyrig ◽  
Alexandre Poirier ◽  
Silvia Alonso-de Castro ◽  
Sophie L. K. W. Roelants ◽  
...  
Keyword(s):  
Molecular Modelling ◽  
Self Assembly ◽  
Interfacial Properties ◽  
Modelling And Simulation ◽  
Microbial Fermentation ◽  
Interface Properties

Amphiphiles obtained by microbial fermentation, known as biosurfactants or bioamphiphiles, are reviewed in terms of their solution experimental and theoretical self-assembly properties, interface properties and interactions with macromolecules.

scholarly journals Molecular modelling and simulation studies of the Mycobacterium tuberculosis multidrug efflux pump protein Rv1258c

PLoS ONE ◽  
2018 ◽  
Vol 13 (11) ◽  
pp. e0207605 ◽  
Author(s):  
Ruben Cloete ◽  
Erika Kapp ◽  
Jacques Joubert ◽  
Alan Christoffels ◽  
Sarel F. Malan
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Molecular Modelling ◽  
Efflux Pump ◽  
Modelling And Simulation ◽  
Simulation Studies ◽  
Multidrug Efflux ◽  
Multidrug Efflux Pump

scholarly journals The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation

2019 ◽  
Vol 45 (14-15) ◽  
pp. 1082-1121 ◽  
Author(s):  
Arni Sturluson ◽  
Melanie T. Huynh ◽  
Alec R. Kaija ◽  
Caleb Laird ◽  
Sunghyun Yoon ◽  
...  
Keyword(s):  
Molecular Modelling ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
Modelling And Simulation ◽  
Metal Organic

Interface Properties of Ceramic Composites at High Temperature

1999 ◽  
Vol 586 ◽  
Author(s):  
X.-F. Zhou ◽  
C. Marston ◽  
S. R. Nutt
Keyword(s):  
High Temperature ◽  
High Temperatures ◽  
Interfacial Properties ◽  
Ceramic Composites ◽  
Interface Properties ◽  
Interfacial Behavior ◽  
Interfacial Bond ◽  
Interfacial Bond Strength ◽  
Interface Failure ◽  
Temperature Performance

ABSTRACTFor high-temperature performance of ceramic composites, interfaces are designed to provide toughness through debonding while resisting thermal oxidation in aggressive environments. Thus, the evaluation of interfacial properties at high temperatures is of critical importance. In recent work at USC, interfacial properties were measured at high temperatures by single fiber pushout tests. Six advanced ceramic composites were selected to perform pushout testing at 20–1000°C. Variation in interface designs and effects of thermal history were evaluated with respect to interface failure strength. At higher temperatures, the average interfacial bond strength was often higher. SEM observations were correlated with pushout measurements to evaluate the interfacial behavior.

scholarly journals Multiscale Molecular Modelling of ATP-fueled Supramolecular Polymerisation and Depolymerisation

2020 ◽  
Author(s):  
Claudio Perego ◽  
Luca Pesce ◽  
Riccardo Capelli ◽  
Subi J. George ◽  
Giovanni M. Pavan
Keyword(s):  
Molecular Modelling ◽  
Self Assembly ◽  
Rational Design ◽  
Atp Hydrolysis ◽  
Grand Challenge ◽  
Molecular Systems ◽  
Artificial Materials ◽  
Profound Knowledge ◽  
General Aspects

Fuel-regulated self-assembly is a key principle by which Nature creates spatiotemporally controlled materials and dynamic molecular systems that are in continuous communication (molecular exchange) with the external environment. Designing artificial materials that self-assemble and disassemble via conversion/consumption of a chemical fuel is a grand challenge in supramolecular chemistry, which requires a profound knowledge of the factors governing these complex systems. Here we focus on recently reported metal-coordinated monomers that polymerise in the presence of ATP and depolymerise upon ATP hydrolysis, exploring their fuel-regulated self-assembly/disassembly via multiscale molecular modelling. We use all-atom simulations to assess the role of ATP in stabilising these monomers in assemblies, and we then build on a minimalistic model to investigate their fuel-driven polymerization and depolymerization on a higher scale. In this way, we elucidate general aspects of fuel-regulated self-assembly that are important toward the rational design of new types of bioinspired materials.

scholarly journals Role of interface properties in organic solar cells: from substrate engineering to bulk-heterojunction interfacial morphology

2020 ◽  
Vol 4 (10) ◽  
pp. 2863-2880 ◽  
Author(s):  
Hong Zhang ◽  
Yanxun Li ◽  
Xuning Zhang ◽  
Yuan Zhang ◽  
Huiqiong Zhou
Keyword(s):  
Phase Separation ◽  
Organic Solar Cells ◽  
Self Assembly ◽  
Bulk Heterojunction ◽  
Film Deposition ◽  
Interface Properties ◽  
Substrate Engineering ◽  
Phase Separation Kinetics ◽  
Separation Kinetics

Surface properties control provides tools for tailoring the active layer self-assembly and phase separation kinetics, which plays an important role in the morphology by directing phase separation during film deposition, drying and annealing.

scholarly journals Aromatic Stacking Facilitated Self-Assembly of Ultrashort Ionic Complementary Peptide Sequence: β-Sheet Nanofibers with Remarkable Gelation and Interfacial Properties

2020 ◽  
Vol 21 (7) ◽  
pp. 2670-2680 ◽  
Author(s):  
Jacek K. Wychowaniec ◽  
Ronak Patel ◽  
James Leach ◽  
Rachel Mathomes ◽  
Vikesh Chhabria ◽  
...  
Keyword(s):  
Self Assembly ◽  
Interfacial Properties ◽  
Peptide Sequence ◽  
Aromatic Stacking ◽  
Β Sheet
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