Search results for " Simulation"

Exploring the dynamics of AChBP unbound and bound to the Lobeline partial agonist

2012

Study of the Density and Temperature Dependences of the Vibrational Raman Transition in Compressed Liquid N2

1991

0021-9606; Accurate values of linewidth and line shift in the isotropic vibrational Raman spectrum of compressed liquid N2 have been obtained by using inverse Raman spectroscopy. Experiments have been performed for eight isotherms, from the normal boiling point to the critical point temperatures of N2, the number density varying between the value on the coexistence line, and the maximum value of 2.1 x 10^22 cm-3. Minima of the linewidth have been observed above 86 K, showing the increasing influence of vibration-rotation coupling (motional narrowing) competing with the broadening due to pure vibrational dephasing. Moreover, for the first time, maxima of the red line shifts have been found, …

Electrical Conduction in Carbon Nanotubes under Mechanical Deformations

2009

The enormous potential of carbon nanotubes (CNTs) as primary components in electronic devices and NEMS necessitates the understanding and predicting of the effects of mechanical deformation on electron transport in CNTs. In principle, detailed atomic/electronic calculations can provide both the deformed configuration and the resulting electrical transport behavior of the CNT. However, the computational expense of these simulations limits the size of the CNTs that can be studied with this technique and a direct analysis of CNTs of the dimension used in nano-electronic devices, particularly multi-wall CNTs (MWNTs), seems prohibitive at the present. Here a computationally effective mixed finit…

Biomolecular conjugation inside synthetic polymer nanopores via glycoprotein-lectin interactions

2011

We demonstrate the supramolecular bioconjugation of concanavalin A (Con A) protein with glycoenzyme horseradish peroxidase (HRP) inside single nanopores, fabricated in heavy ion tracked polymer membranes. Firstly, the HRP-enzyme was covalently immobilized on the inner wall of the pores using carbodiimide coupling chemistry. The immobilized HRP-enzyme molecules bear sugar (mannose) groups available for the binding of Con A protein. Secondly, the bioconjugation of Con A on the pore wall was achieved through its biospecific interactions with the mannose residues of the HRP enzyme. The immobilization of biomolecules inside the nanopore leads to the reduction of the available area for ionic tran…

Single cigar-shaped nanopores functionalized with amphoteric amino acid chains: experimental and theoretical characterization.

2012

We present an experimental and theoretical characterization of single cigar-shaped nanopores with pH-responsive carboxylic acid and lysine chains functionalized on the pore surface. The nanopore characterization includes (i) optical images of the nanostructure obtained by FESEM; (ii) different chemical procedures for the nanopore preparation (etching time and functionalizations; pH and electrolyte concentration of the external solution) allowing externally tunable nanopore responses monitored by the current-voltage (I-V) curves; and (iii) transport simulations obtained with a multilayer nanopore model. We show that a single, approximately symmetric nanopore can be operated as a reconfigurab…

Influence of cerium content and heat treatment on Ce:YAG@glass wool nanostructures

2019

The paper reports the influence of cerium content and heat treatment on composition, structural features and optical properties of nanostructures constituted by a layer of Ce:YAG nanoparticles on glass wool (Ce:YAG@GW). The Ce:YAG@GW nanostructures were obtained embedding the glass wool (GW) in a gel-like precursor and calcining at 800 and 900 °C. Gel-like precursor of urea glass route (UGR) method has been used to prepare both nanostructures and Ce:YAG nanoparticles prepared as references. Structural properties were investigated by using X-ray diffraction (XRD) and infrared spectroscopy (IR). Results showed that the composition of the final products strongly depends both on the cerium cont…

Molecular dynamics simulations of capillary rise experiments in nanotubes coated with polymer brushes.

2007

The capillary filling of a nanotube coated with a polymer brush is studied by molecular dynamics simulations of a coarse-grained model, assuming various conditions for the fluid-wall and fluid-brush interactions. Whereas the fluid is modeled by simple point particles interacting with Lennard-Jones forces, the (end-grafted, fully flexible) polymers that form the brush coating are described by a standard bead-spring model. Our experiments reveal that capillary filling is observed even for walls that would not be wetted by the fluid, provided the polymer brush coating itself wets. Generally, it is found that the capillary rise always proceeds through a t1/2 law with time t while the underlying…

Launching propagating surface plasmon polaritons by a single carbon nanotube dipolar emitter.

2011

International audience; We report on the excitation of propagating surface plasmon polaritons in thin metal films by a single emitter. Upon excitation in the visible regime, individual semiconducting single-walled carbon nanotubes are shown to act as directional near-infrared point dipole sources launching propagating surface plasmons mainly along the direction of the nanotube axis. Plasmon excitation and propagation is monitored in Fourier and real space by leakage radiation microscopy and is modeled by rigorous theoretical calculations. Coupling to plasmons almost completely reshapes the emission of nanotubes both spatially and with respect to polarization as compared to photoluminescence…

A direct comparison of 2D versus 3D diffusion analysis at nanowire electrodes: A finite element analysis and experimental study

2022

In electroanalysis, the benefits accrued by miniaturisation are a key driver in sensor development. Finite element simulations of electrochemical processes occurring at ultramicro- and nano-electrodes are used to provide key insight into experimental design in relation to diffusion profiles and expected currents. The most commonly used method, the diffusion domain approach (DDA) offers a means of reducing a three dimensional design to two dimensions to ease computational demands. However, the DDA approach can be limited when using basic assumptions which can be incorrect, for example that all electrodes in an array are equivalent. Consequently, to get a more realistic view of molecular diff…

The generalized plane piezoelectric problem: Theoretical formulation and application to heterostructure nanowires

2016

We present a systematic methodology for the reformulation of a broad class of three-dimensional (3D) piezoelectric problems into a two-dimensional (2D) mathematical form. The sole underlying hypothesis is that the system geometry and material properties as well as the applied loads (forces and charges) and boundary conditions are translationally invariant along some direction. This class of problems is commonly denoted here as the generalized plane piezoelectric (GPP) problem. The first advantage of the generalized plane problems is that they are more manageable from both analytical and computational points of view. Moreover, they are flexible enough to accommodate any geometric cross secti…