相关论文: Molecular Diffusivity of Click Reaction Components…
Hybrid systems, which take advantage of low material dimensionality, have great potential for designing nanoscale devices. Quantum dots (QDs) -- a 0D nanostructure -- can be combined with 2D monolayers to achieve success in photovoltaics…
The activity of biological cells is primarily based on chemical reactions and typically modeled as a reaction-diffusion system. Cells are, however, highly crowded with macromolecules, including a variety of molecular machines such as…
We study tagged particle diffusion at large packing fractions, for a model of particles interacting with a generalized Lennard-Jones 2n-n potential, with large n. The resulting short-range potential mimics interactions in colloidal systems.…
The reversible A <-> B reaction-diffusion process, when species A and B are initially mixed and diffuse with different diffusion coefficients, is investigated using the boundary layer function method. It is assumed that the ratio of the…
Molecular dynamics (MD) simulations are used to determine the diffusion coefficients, electrophoretic mobilities and electrical conductivity of a charged colloidal suspension in the salt-free regime as a function of the colloid charge. The…
Bartsch et al. [A. Bartsch, K. Raetzke, A. Meyer, and F. Faupel, Phys. Rev. Lett. 104, 195901 (2010)] reported measurements of the diffusivities of different components of the multi-component bulk metallic glass Pd43Cu27Ni10P20. The…
We present a multiscale approach to model diffusion in a crowded environment and its effect on the reaction rates. Diffusion in biological systems is often modeled by a discrete space jump process in order to capture the inherent noise of…
Structured environment controls dynamics of light-matter interaction processes via modified local density of electromagnetic states. In typical scenarios, where nanosecond-scale fluorescent processes are involved, mechanical conformational…
The motion of molecules on solid surfaces is of interest for technological applications such as catalysis and lubrication, but it is also a theoretical challenge at a more fundamental level. The concept of activation barriers is very…
Fracture phenomena in soft materials span multiple length- and timescales. This poses a major challenge in computational modeling and predictive materials design. To pass quantitatively from molecular- to continuum scales, a precise…
Inter-Symbol Interference (ISI) is the main challenge of bio-inspired diffusion-based molecular communication. In real biological systems, the degradation of the remaining molecules from a previous transmission is used to mitigate ISI.…
We investigate the dielectrophoretic motion of charge-neutral, polarizable nanocolloids through molecular dynamics simulations. Comparison to analytical results derived for continuum systems shows that the discrete charge distributions on…
We measure diffusion of organic molecules located a few nanometers from the diamond surface. To study molecular diffusion, we perform local detection of nuclear magnetic resonance, based on single shallow Nitrogen-Vacancy (NV) centers in…
Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often…
Diffusion-limited reaction A+A->inert with anisotropic hopping on the d=1 lattice, is solved exactly for a simultaneous updating, discrete time-step dynamics. Diffusion-dominated processes slow down as the anisotropy increases. For large…
Nucleation during solidification in multi-component alloys is a complex process that comprises the competition between different crystalline phases as well as chemical composition and ordering. Here, we combine transition interface sampling…
Dislocations are the carriers of plasticity in crystalline materials. Their collective interaction behavior is dependent on the strain rate and sample size. In small specimens, details of the nucleation process are of particular importance.…
The dispersal of cells from an initially constrained location is a crucial aspect of many physiological phenomena ranging from morphogenesis to tumour spreading. In such processes, the way cell-cell interactions impact the motion of single…
Liquid crystal based technologies have found considerably diversified uses and areas of application over the last few decades, proving to be excellent materials for tunable optical elements from visible to near-infrared frequencies.…
Exploring large chemical reaction networks with automated exploration approaches and accurate quantum chemical methods can require prohibitively large computational resources. Here, we present an automated exploration approach that focuses…