In this paper we present a self-consistent solution of carrier transport in thin carbon nanoribbons. An atomistic Schroedinger-Poisson solver is coupled with a deterministic solution of the Boltzmann Transport Equation. Results in ballistic and phonon [...]
Impact of the intrinsic fluctuations on device characteristics, such as the threshold voltage (Vth) fluctuation is crucial in determining the behavior of nanoscale semiconductor devices. The fluctuations are pronounced for continuously shrunk CMOS devices. To [...]
In this paper, thermodynamical properties such as Helmholtz free energy and internal energy when the silicon crystal is subjected to a compression, stretch and a shear deformation are calculated using classical MD open source code [...]
Several modelling techniques have been used to understand the interaction of NH3 with SWNTs. QM/MM calculations and Monte Carlo searches of the adsorbate-substrate configuration space have been performed. Defects and bundle effects have been considered [...]
Electronic structure and molecular dynamics calculations are being used to investigate ligand-based nanocoatings for use in drinking water purification applications. The aim is to use computational chemistry to aid in the development of design principles [...]
Phase separation of an asymmetric immiscible binary polymer system in an elastic field with the existence of a heterogeneously functionalized substrate surface was numerically studied in 2D and 3D. An unconditionally stable method for time [...]
Proteins at inorganic interfaces occur across science, technology and nature – protein arrays, prostheses such as stents and artificial heart valves, biomimetic assembly of nanoparticles, and anti-freeze proteins are just a few examples from many. [...]
A variety of organic structures can be intercalated into layered double hydroxides (LDH) structures, making LDH nanoparticles highly promising vehicles for drug delivery and gene therapy applications. The nature of the interactions between DNA (or [...]
Computational biology is an interdisciplinary field that applies the techniques of computer science, functional mathematics and statistics to address problems inspired by biology. Numerous studies have shown that structure of proteins contribute towards their functionality [...]
Deoxyribonucleic acid or DNA has been demonstrated to be a useful scaffold for self-assembling nanomaterials. Peptide nucleic acids, or PNA, which retains the nucleic acid bases adenine, cytosine, guanine, and thymine on a pseudo-peptide backbone [...]
For functional applications of carbon nanotube and carbon nanofibre as composites, technologies of how to control orientation, dispersion and distribution are important would be a break-through if they were developed. So far, most of the [...]
The DNA molecule is the primary genetic material of most organisms. It is a double-helical biopolymer in which two chains of complementary wind around a common axis to form a double-helical structure. This paper aims [...]
Li@C60 and Li@C70 can be now produced by the low-energy bombardment method in bulk amounts and thus, their computations at higher levels of theory are also of interest. In the report, the computations are carried [...]
Under ambient humidity, water condenses as a meniscus between an atomic force microscope (AFM) tip and a surface, giving rise to a strong capillary force on the tip. We performed a molecular dynamics simulation of [...]
Increased awareness to use environmentally friendly methods for surface sterilization has rejuvenated interest in methods based on electron beam irradiation. Thus far, Monte Carlo electron beam simulations have been described either as typical electron optics [...]
Quantum Information Theory is a new field with potential implications for the conceptual foundations of Quantum Mechanics through density matrices. In particular, information entropies in Hilbert space representation are highly advantageous in contrast with the [...]
DNA self-assembly is the autonomous phenomenon where components (single strands or structures made of DNA single strands organize themselves into stable superstructures. Since its inception the focus of DNA self-assembly based nanostructures has mostly been [...]
Spintronics represent a new class of electronic devices, based on their ability to conduct spin-polarized currents. CrO2 has received much attention as a potential spintronic material due to its theoretical 100% spin-polarization. Band structure calculations [...]
, Del Carpio C.A.
, Endou A.
, Hata H.
, Hatakeyama N.
, Kabashima H.
, Kitada M.
, Koyama M.
, Kubo M.
, Miyamoto A.
, Nomura A.
, Okushi K.
, Sasaki Y.
, Suzuki A.
, Takaba H.
, Tsuboi H.
, Tohoku University, JP
Recently, we succeeded in realizing ultra acceleration of our tight-binding quantum chemical molecular dynamics (TB-QCMD) simulator, New-Colors, which is more than 10,000,000 times faster the traditional first-principles molecular dynamics (FPMD) method. Our novel simulator enables [...]
The PSP model, a generalized Surface-Potential (SP) model, has been chosen to be an industry standard for the next generation, 60nm, technology. A major drawback of such SP-models is that the surface potential is given [...]
The main cost of a molecular dynamics or Monte Carlo simulation is the computation of the current potential energy or forces resulting from the interaction of atoms composing the molecular system. When a distance cut-off [...]
Here we consider the controlled operation of a gigahertz oscillator based on a carbon nanotube. A new method for controlling the motion of nanoelectromechanical systems (NEMS) is proposed. This method is based on the appearance [...]
Field emission from carbon nanotubes (CNTs) in the form of arrays or thin films give rise to several strongly correlated process of electromechanical interaction and degradation. Such processes are mainly due to (1) electron-phonon interaction [...]
In the paper the concatenation of the concurrently running two self-replication processes and concurrently running self-replication and self-organization processes has been analyzed and discussed. Basing on the simulation, there was possible to predict the behavior [...]
Measurement of magnitude and frequency of cardiomyocyte contraction is significant not only for real-time monitoring of the toxicity of chemicals on cardiomyocyte, but also for understanding of the mechanisms of heart failure. Researches on measuring [...]
A methodology for the computer-aided design of nanocapsules for the targeted delivery of therapeutic agents is presented. Previous models are macroscopic and, therefore, do not take into consideration atomistic effects and, furthermore, require recalibration with [...]
Journal: TechConnect Briefs
Volume: 3, Nanotechnology 2008: Microsystems, Photonics, Sensors, Fluidics, Modeling, and Simulation – Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, Volume 3
Published: June 1, 2008
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation