Synthesis, Properties, and Mechanistic Insight into the Self-Assembly of a Lamellar Fibrous Superstructure from a Synthetically Simple Discotic Molecule

We use a combination of computational and experimental techniques to study the self-assembly and gelation of amino-acid functionalised water-soluble perylene bisimides.

Download Full-text

Insight into the Mechanisms Driving the Self-Assembly of Functional Interfaces: Moving from Lipids to Charged Amphiphilic Oligomers

Journal of the American Chemical Society ◽

10.1021/jacs.9b10536 ◽

2019 ◽

Vol 142 (1) ◽

pp. 290-299 ◽

Cited By ~ 6

Author(s):

Azhad U. Chowdhury ◽

Graham J. Taylor ◽

Vera Bocharova ◽

Robert L. Sacci ◽

Yingdong Luo ◽

...

Keyword(s):

Self Assembly ◽

The Self ◽

Insight Into

Download Full-text

Edge Transport and Self-Assembly of Passive Objects in a Chiral Active Fluid*

Chinese Physics Letters ◽

10.1088/0256-307x/38/12/128701 ◽

2021 ◽

Vol 38 (12) ◽

pp. 128701

Author(s):

Qing Yang ◽

Huan Liang ◽

Rui Liu ◽

Ke Chen ◽

Fangfu Ye ◽

...

Keyword(s):

Transport Phenomenon ◽

Computer Simulations ◽

Self Assembly ◽

Vital Role ◽

The Self ◽

Spherical Particles ◽

Stable Clusters ◽

Assembly Behavior ◽

Insight Into ◽

Edge Flow

Abstract Topological edge flow and dissipationless odd viscosity are two remarkable features of chiral active fluids composed of active spinners. These features can significantly influence the dynamics of suspended passive particles and the interactions between the particles. By computer simulations, we investigate the transport phenomenon of anisotropic passive objects and the self-assembly behavior of passive spherical particles in the active spinner fluid. It is found that in confined systems, nonspherical passive objects can stably cling to boundary walls and are unidirectionally and robustly transported by edge flow of spinners. Furthermore, in an unconfined system, passive spherical particles are able to form stable clusters that spontaneously and unidirectionally rotate as a whole. In these phenomena, strong particle-wall and interparticle effective attractions play a vital role, which originate from spinner-mediated depletion-like interactions and can be largely enhanced by odd viscosity of spinner fluids. Our results thus provide new insight into the robust transport of cargoes and the nonequilibrium self-assembly of passive intruders.

Download Full-text

Self-assembly of Palm Kernel Oil Wax Esters in Aqueous Media: A Molecular Dynamics Study

International Journal of Chemistry ◽

10.5539/ijc.v7n1p133 ◽

2015 ◽

Vol 7 (1) ◽

pp. 133 ◽

Cited By ~ 2

Author(s):

Roghayeh Abedi Karjiban ◽

Qiu-Yi Huan ◽

Mohd Basyaruddin Abdul Rahman ◽

Mahiran Basri ◽

Bimo Ario Tejo

Keyword(s):

Molecular Dynamics ◽

Self Assembly ◽

Md Simulation ◽

Palm Kernel ◽

The Self ◽

Wax Esters ◽

Palm Kernel Oil ◽

Kernel Oil ◽

Nano Emulsion ◽

Insight Into

Experimentally determined phase diagram of palm kernel oil-based wax esters (PKOEs) nano-emulsion was selected to explore an atomic insight into the self-assembly of PKOEs nano-emulsion using molecular dynamics (MD) simulation technique. A model system including PKOEs molecules and nonionic Tween80 surfactant in aqueous solution was prepared. We used MD to explore a detail atomic insight into the self-assembly process of and the shape of the micelle formed. MD simulation was performed for 20 ns. MD results involving the radius of gyration, the solvent accessible surface areas, the number of clusters formed, and the moment of inertia analysis revealed that the model prepared showed a stable prolate ellipsoid shape.

Download Full-text

An insight into the role of riboflavin ligand in the self-assembly of poly(lactic-co-glycolic acid)-based nanoparticles – a molecular simulation and experimental approach

Soft Matter ◽

10.1039/d0sm00203h ◽

2020 ◽

Vol 16 (22) ◽

pp. 5250-5260 ◽

Cited By ~ 5

Author(s):

Sima Rezvantalab ◽

Mostafa Keshavarz Moraveji ◽

Mohammad Khedri ◽

Reza Maleki

Keyword(s):

Molecular Simulation ◽

Self Assembly ◽

Targeted Delivery ◽

Glycolic Acid ◽

Experimental Approach ◽

The Self ◽

Insight Into

Nanoparticles (NPs) used for targeted delivery purposes are rapidly gaining importance in diagnostic and therapeutic fields.

Download Full-text

Density Functional Investigation of the Inclusion of Gold Clusters on a CH3S Self-Assembled Lattice on Au(111)

Advances in Chemistry ◽

10.1155/2016/6080343 ◽

2016 ◽

Vol 2016 ◽

pp. 1-8

Author(s):

Darnel J. Allen ◽

Wayne E. Archibald ◽

John A. Harper ◽

John C. Saputo ◽

Daniel Torres

Keyword(s):

Self Assembly ◽

Density Functional ◽

Theoretical Calculations ◽

The Self ◽

Au Clusters ◽

Self Assembled ◽

Functional Investigation ◽

Small Clusters ◽

The Impact ◽

Insight Into

We employ first-principles density functional theoretical calculations to address the inclusion of gold (Au) clusters in a well-packed CH3S self-assembled lattice. We compute CH3S adsorption energies to quantify the energetic stability of the self-assembly and gold adsorption and dissolution energies to characterize the structural stability of a series of Au clusters adsorbed at the SAM-Au interface. Our results indicate that the inclusion of Au clusters with less than four Au atoms in the SAM-Au interface enhances the binding of CH3S species. In contrast, larger Au clusters destabilize the self-assembly. We attribute this effect to the low-coordinated gold atoms in the cluster. For small clusters, these low-coordinated sites have significantly different electronic properties compared to larger islands, which makes the binding with the self-assembly energetically more favorable. Our results further indicate that Au clusters in the SAM-Au interface are thermodynamically unstable and they will tend to dissolve, producing Au adatoms incorporated in the self-assembly in the form of CH3S-Au-SCH3 species. This is due to the strong S-Au bond which stabilizes single Au adatoms in the self-assembly. Our results provide solid insight into the impact of adatom islands at the CH3S-Au interface.

Download Full-text

New insight into the alcohol induced conformational change and aggregation of the alkaline unfolded state of bovine β-lactoglobulin

RSC Advances ◽

10.1039/c6ra12057a ◽

2016 ◽

Vol 6 (78) ◽

pp. 74409-74417 ◽

Cited By ~ 6

Author(s):

Sanhita Maity ◽

Subrata Sardar ◽

Sampa Pal ◽

Hasan Parvej ◽

Jishnu Chakraborty ◽

...

Keyword(s):

Conformational Change ◽

Self Assembly ◽

The Self ◽

Unfolded State ◽

First Time ◽

Β Lactoglobulin ◽

Insight Into

Here we report for first time the self-assembly of β-lg from its alkaline unfolded state.

Download Full-text

Tailoring of the desired selectivity and the turn-on detection range in a self-assembly-based fluorescence sensory system

Chemical Science ◽

10.1039/c5sc00863h ◽

2015 ◽

Vol 6 (7) ◽

pp. 3863-3867 ◽

Cited By ~ 23

Author(s):

Takao Noguchi ◽

Bappaditya Roy ◽

Daisuke Yoshihara ◽

Youichi Tsuchiya ◽

Tatsuhiro Yamamoto ◽

...

Keyword(s):

Self Assembly ◽

Fluorescent Sensor ◽

Sensory System ◽

The Self ◽

Assembly Process ◽

Binding Mechanism ◽

Detection Range ◽

Turn On ◽

System P ◽

Insight Into

A new assembly-based fluorescent sensor exhibits much improved selectivity for ATP over ADP and a broad detection range under adjusted salt conditions, providing insight into a pivotal binding mechanism in the self-assembly process.

Download Full-text