Computational Nanoscience – TechConnect Briefs

A Semiclassical Study of Carrier Transport combined with Atomistic Calculation of Subbands in Carbon Nanoribbon Transistors

Rondoni D., Hoekstra J., Lenzi M., Grassi R., Technical University of Delft, NL

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 [...]

Comprehensive Examination of Threshold Voltage Fluctuations in Nanoscale Planar MOSFET and Bulk FinFET Devices

Hwang C-H, Cheng H-W, Yeh T-C, Li T-Y, Li Y., Huang H.M., Li T-Y, Li Y., National Chiao Tung University, TW

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 [...]

Molecular Dynamics Simulation of Bulk Silicon under Strain

Zhao H., Aluru N.R., University of Illinois at Urbana-Champaign, US

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 [...]

Unravelling the interaction of ammonia with carbon nanotubes

Oliva C., Strodel P., Goldbeck-Wood G., Maiti A., Accelrys, UK

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 [...]

Computational Modeling of Ligands for Water Purification Nanocoatings

Vanka K., Houndonougbo Y., Lien N.R., Harris J.M., Farmen L.M., Johnson D.W., Laird B.B., Thompson W.H., University of Kansas, US

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 [...]

Numerical Simulation of Polymer Phase Separation on a Patterned Substrate with Nano Features

Shang Y., Wei M., Kazmer D., Mead J., Barry C., University of Massachusetts-Lowell, US

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 [...]

Towards rational de novo design of peptides for inorganic interfaces

Biggs M.J., University of Edinburgh, UK

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. [...]

Molecular dynamic simulations of bio-nanocomplexes involfing LDH nanoparticles and short-strand DNA/RNA

Tran P., Wong Y., Lu G.Q., Smith S.C., University of Queensland, AU

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 [...]

Quantitative Analysis of HBV Capsid Protein Geometry Based Upon Computational Nanotechnology

Soundararajan H.C., Sivanandam M., Sri Venkateswara College of Engineering, IN

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 [...]

Assembly of Nanoscale Scaffolds from Peptide Nucleic Acids (PNA)

Husk Jr. T., Bergstrom D.E., Purdue University, US

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 [...]

Direct Numerical Simulation of Carbon Nanofibre Composites:

Yamanoi M., Maia J.M., University of Minho, PT

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 [...]

DNA Mechanical Properties: Formulation and comparison with experiments

Dalir H., Nisisako T., Yanagida Y., Hatsuzawa T., Tokyo Institute of Technology, JP

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 [...]

Computations on (Li)x@C60

Slanina Z., Nagase S., Institute for Molecular Science, JP

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 [...]

Molecular Simulation of the Nanoscale Water Confined between an Atomic Force Microscope Tip and a Surface

Choi H.J., Kim J-Y, Hong S.D., Ha M.Y., Jang J., Pusan National University, KR

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 [...]

Monte Carlo simulations of 1keV to 100keV electron trajectories from vacuum through solids into air and resulting current density and energy profiles

Hieke A., GEMIO Technologies, Inc., US

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 [...]

Von Neumann Entropies Analysis of Nanostructures: PAMAM Dendrimers of Growing Generation

Esquivel R.O., Flores-Gallegos N., Carrera E., Universidad Autonoma Metropoiltana, MX

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 [...]

Probabilistic Models for Damage and Self-repair in DNA Self-Assembly

Majumder U., Duke University, US

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 [...]

Theoretical Investigation CrO2 as a Spin-Polarized Material

Swaim J.D., Mallia G., Harrison N.M., Imperial College London, UK

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 [...]

A Theoretical Study on Chemical Reaction of Water Molecules under Laser Irradiation: Ultra Accelerated Quantum Chemical Molecular Dynamics Approach

Endou A., Nomura A., Sasaki Y., Chiba K., Hata H., Hatakeyama N., Okushi K., Suzuki A., Koyama M., Tsuboi H., Hatakeyama N., Takaba H., Kubo M., Del Carpio C.A., Kitada M., Kabashima H., Miyamoto A., 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 [...]

Density Gradient Quantum Surface Potential

Morris H., Cumberbatch E., Yong D., Abebe H., Tyree V., Claremont Graduate University, US

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 [...]

Fast Adaptive Computation of Neighbouring Atoms

Redon S., INRIA, FR

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 [...]

Control of NEMS Based on Carbon Nanotube

Ershova O.V., Knizhnik A.A., Lebedeva I.V., Lozovik Yu.E., Popov A.M., Potapkin B.V., Kintech Lab Ltd, RU

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 Properties of Carbon Nanotube Arrays with Defects and Impurities

Roy Mahapatra D., Sinha N., Melnik R., Yeow J.T.W., University of Waterloo, CA

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 [...]

The Concatenation of the Concurrent Self-replication and Self-organization Processes

Wegrzyn S., Znamirowski L., Silesian University of Technology, PL

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 [...]

New Finite Element Method Modeling for contractile Forces of Cardiomyocytes on Hybrid Biopolymer Microcantilevers

Na K., Kim J., Yang S., Yoon E-S, Yoon Y.M., Yoon E-S, Yoon Y.M., Korea Institute of Science and Technology, KR

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 [...]

Multiscale Approach to Nanocapsule Design

Shreif Z., Ortoleva P., Indiana University, US

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 [...]

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