相关论文: Templated synthesis of cyclic poly(ionic liquid)s
Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and in the study of biomacromolecules. However, generating input files and realistic starting coordinates for these simulations is…
DNA is now firmly established as a versatile and robust platform for achieving synthetic nanostructures. While the folding of single molecules into complex structures is routinely achieved through engineering basepair sequences, much less…
A novel type of hybrid colloids is presented, based on the association of several polymeric systems and ferrofluids. On the one hand, we use inorganic nanoparticles made of magnetic iron oxide prepared at the LI2C, which response to a…
For simulating laser-plasma interactions, we developed a parallel, multi-dimensional, fully relativistically particle-in-cell (PIC) code, named YUNIC. The core algorithm is introduced, including field solver, particle pusher, field…
The spatial and temporal control of material properties at a distance has yielded many unique innovations including photo-patterning, 3D-printing, and architected material design. To date, most of these innovations have relied on light,…
Solid-state superionic conductors (SSICs) are promising alternatives to liquid electrolytes in batteries and other energy storage technologies. The rational design of SSICs and ultimately their deployment in battery technologies is hindered…
Polymer-based batteries offer potentially higher power densities and a smaller ecological footprint compared to state-of-the-art lithium-ion batteries comprising inorganic active materials. However, in order to benefit from this potential…
Fabrication of chiral assemblies of plasmonic nanoparticles is a highly attractive and challenging task with promising applications in light emission, detection, and sensing. So far, primarily organic chiral templates have been used for…
Climate emergency has led to the investigation of CO$_{2}$ valorization routes. A competitive process included in this framework is the catalytic CO$_{2}$ cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids…
Implicit solvent, coarse-grained models with pairwise interactions can access the largest length and time scales in molecular dynamics simulations, owing to the absence of interactions with a huge number of solvent particles, the smaller…
Different methods for creating Olympic gels are analyzed using computer simulations. First ideal reference samples are obtained from freely interpenetrating semi-dilute solutions and melts of cyclic polymers. The distribution of pairwise…
As an attempt to understand the homochirality of organic molecules in life, a chemical reaction model is proposed where the production of chiral monomers from achiral substrate is catalyzed by the polymers of the same enatiomeric type. This…
We scrutinize the effect of polyvalent ions on polymer-DNA interactions. We extend a recently developed test charge theory to the case of a stiff polymer interacting with a DNA molecule in an electrolyte mixture. The theory accounts for…
The spontaneous oxidation of dopamine in slightly alkaline solutions was investigated on the basis of the work of Lee and others [Science, 318:426-430, 2007], and the reaction product was identified as dopamine-melanin. The ability of…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
Stripe and columnar patterns were experimentally found in photopolymer films during irradiation of collimated UV light. We propose a mathematical model of photopolymerization, perform numerical simulation, and find a spatially periodic…
Abstract. Ionic liquids (ILs) constitute an emerging field of research. New ILs are continuously introduced involving more and more organic and inorganic ions. Amino acid based ILs (AAILs) represent a specific interest due to their…
Ionic liquids offer unique bulk and interfacial characteristics as battery electrolytes. Our continuum approach naturally describes the electrolyte on a macroscale. An integral formulation for the molecular repulsion,which can be…
The lithium transport mechanism in ternary polymer electrolytes, consisting of PEO/LiTFSI and various fractions of the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethane)sulfonimide, are investigated by means of MD…
For charged systems in heterogeneous dielectric media, a key obstacle for molecular dynamics (MD) simulations is the need to solve the Poisson equation in the media. This obstacle can be bypassed using MD methods that treat the local…