相关论文: Competing thermodynamic and dynamic factors select…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
We report on the single-molecule electronic and thermoelectric properties of strategically chosen anthracene-based molecules with anchor groups capable of binding to noble metal substrates, such as gold and platinum. Specifically, we study…
Nanoscale confinement of molecules in a fluid can result in enhanced viscosity, local fluidic order, or collective motion. Confinement also affects ion transport and/or the rate and equilibrium concentration in a chemical reaction, all of…
Nanothermodynamics provides the theoretical foundation for understanding stable distributions of statistically independent subsystems inside larger systems. In this review it is emphasized that adapting ideas from nanothermodynamics to…
The origin of the anomalously compliant behavior of nanoporous gold is studied by comparing the elasticity obtained from molecular dynamics (MD) and finite element method (FEM) simulations. Both models yield a compliance, which is much…
Tunable composite materials with interesting physical behavior can be designed through integrating unique optical properties of solid nanostructures with the facile responses of soft matter to weak external stimuli, but this approach…
Low-energy structures of a hybrid system consisting of a polymer and an attractive nanowire substrate as well as the thermodynamics of the adsorption transition are studied by means of Monte Carlo computer simulations. Depending on…
Employing small angle X-ray scattering (SAXS), we explore the conditions under which the assembly of gold nanoparticles (AuNPs) grafted with the thermo-sensitive polymer Poly(N-isopropylacrylamide) (PNIPAM) emerges. We find that short-range…
The molecular arrangement of lipids and proteins within biomembranes and monolayers gives rise to complex film morphologies as well as regions of distinct electrical surface potential, topographical and electrostatic nanoscale domains. To…
We study a model nanopore sensor with which a very low concentration of analyte molecules can be detected on the basis of the selective binding of the analyte molecules to the binding sites on the pore wall. The bound analyte ions partially…
Molecular self-assembly on surfaces constitutes a powerful method for creating tailor-made surface structures with dedicated functionalities. Varying the intermolecular interactions allows for tuning the resulting molecular structures in a…
Using an adiabatic approximation method, which searches for Tomlinson model-like instabilities for a simple but still realistic model for two crystalline surfaces in the extremely light contact limit, with mobile molecules present at the…
Successful assembly of suspended nanoscale rod-like particles depends on fundamental phenomena controlling rotational and translational diffusion. Despite the significant developments in fluidic fabrication of nanostructured materials, the…
We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…
We show how standard Metadynamics coupled with classical Molecular Dynamics can be successfully ap- plied to sample the configurational and free energy space of metallic and bimetallic nanopclusters via the implementation of collective…
We present a theoretical description of a mechanism for self assembly in binary soft nanoparticle systems of the type which were studied experimentally by Talapin et al [1]. We focus on, in particular, the conditions for formation of…
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…
A quantitative structural investigation is reported, aimed at resolving the issue of whether substrate adatoms are incorporated into the monolayers formed by strong molecular electron acceptors deposited onto metallic electrodes. A…
The combination of nanodiamonds with plasmonic metal particles is being explored for synergic effects that can enhance biosensing and antibacterial treatments, energy harvesting, photocatalysis, and quantum centres. Here we systematically…
Finite-temperature structures of Cu, Ag, and Au metal nanoclusters are calculated in the entire temperature range from 0 K to melting using a computational methodology that we proposed recently [Settem \emph{et al.}, Nanoscale, 2022, 14,…