Self-assembly in systems based on L-cysteine-silver-nitrate aqueous solution: multiscale computer simulation.

We use fully atomistic, quantum mechanics and mesoscopic simulations to investigate multiscale structure formation in a supramolecular system based on aqueous solutions of silver nitrate with L-cysteine (CSS). Fully atomistic modeling reveals that silver mercaptide clusters are formed in solution at the stage of aging, which has a pronounced "core-shell" structure. The core is formed due to the bonding of SAg groups of silver mercaptide (SM) zwitterions while the shell consists of NH and C(O)O groups.

Mechanism of gelation in low-concentration aqueous solutions of silver nitrate with l-cysteine and its derivatives.

We discuss the results of experimental studies of the processes of gelation in aqueous solutions of silver nitrate with l-cysteine and its derivatives. We focus on understanding what determines if these small molecules will self-assemble in water at their extremely low concentration to form a gel. A mechanism of gel formation in a cysteine-silver solution (CSS) is proposed.

Computer simulation of the assembly of gold nanoparticles on DNA fragments via electrostatic interaction.

Using Monte Carlo simulation, we study the metallization of DNA fragments via the templating of gold nanoparticles. To represent the interaction between metal entities, a nanoparticle-nanoparticle interaction potential was derived on the basis of the many-body Gupta potential. The aggregation of the nanoparticles on the template surface is due to the additive effect of electrostatic attraction between the positive charges on the Au particles and the negative charges of the phosphate groups of DNA molecule and the short-range attraction between the metallic nanoparticles.

The formation of planar ribbonlike aggregates from stiff polyanions in the presence of anisotropic cations.

A dilute salt-free solution of rodlike polyanions in the presence of anisotropic (chain) cations consisting of neutral tails and charged heads is studied. Using Monte Carlo simulation within the framework of the primitive model, different Coulomb coupling regimes were considered. While aggregation in the strong coupling limit is expected, we report new morphology, namely, the formation of ribbonlike nanostructures.