Papers:
Effect of Electronic and Optical Properties of Quantum Dots on Hydrogenation of
Functionalization of silicon surfaces at the nanoclusters size is a crucial step that can give a great opportunity to use them in an enormous range of applications, including optical sensing, biological fluorescence imaging and optoelectronic [...]
Electron transition energies of single-walled carbon nanotubes: Hartree – Fock’s CNDOL approaches for describing excitations and related properties
Montero A.L., Montero L.A., Fuentes M.E., Menéndez E., Orellana W., Bunge C., Montero A.L., Montero L.A., García de la Vega J.M., Universidad de La Habana, CU
Electronic properties of two kinds of zig-zag (13,0) and (9,0) single walled carbon nanotubes (SWCNT) are studied using both Density Functional Theory (DFT) and an approximate Hartree-Fock (HF) named as Complete Neglect of Differential Overlap [...]
MD boundary conditions for pressure gradient flows: nano-mixing, and nano-droplet deformation in extensional flows
We develop new non-periodic boundary conditions in molecular dynamics (MD) simulations, applied to inlets and outlets of nanochannel flow problems. We demonstrate Poiseuille-type flow simulations for two applications in relatively complex geometries: a mixing channel [...]
Novel first-principle simulations of 3D atomistic structure
Modeling approaches in computational electronics have become increasingly driven by the need of more fundamental and comprehensive understanding of the nanoscale physics of system only through knowledge of the constituent atoms. First principle calculation, which [...]
Designing universal oligonucleotides for DNA/nanoparticle conjugates
As DNA sequences originating from different species are highly specific, it is a challenge to design “universal” DNA/nanoparticle conjugates that are able to hybridize to each member of a set of nucleotide sequences. Possible applications [...]
A Sparse Grid based Collocation Method for Model Order Reduction of Finite Element Models of MEMS under Uncertainty
A methodology is proposed for the model order reduction of finite element models of MEMS devices under random input conditions. In this approach, the reduced order system matrices are represented in terms of their convergent [...]
Calibration and Validation Procedure for Reliable and Predictive High-level Transducer Models Suited for System-level Design
We present an elaborated parameter extraction and model validation procedure for high-level transducer models that are aimed for system-level design as well as for hardware-software co-simulation (Matlab/Simulink transducer model embedded in control circuitry) in order [...]
An Online Electrostatics Modeling Tool for Microdevices with Dirichlet Boundary Conditions by Schwarz-Christoffel Mapping
We present an online software tool that quickly and accurately models and simulates the electrostatic properties, such as capacitance, charge distribution, and electrostatic force, of microdevices in 2.5D domain with Dirichlet boundary conditions by using [...]
Dynamic Compact Thermal Model of an Electrothermal Micromirror Based on Transmission Line Theory
The two main challenges in electrothermal MEMS design are their slow response and inherently low efficiency. Therefore, thermal modeling is essential for design and optimization. A compact parametric model is desirable as it computationally efficient [...]
Passive Temperature-Compensation of MEM Resonators
Rottenberg X., Jansen R., Stoffels S., De Coster J., De Raedt W., De Coster J., De Raedt W., Tilmans H.A.C., IMEC, BE
MEM-resonators are recognized key components for future sensing, wireless and communications applications. Si-based resonators have gained special interest since they offer the perspective to replace bulky quartz resonators on-chip, maintaining high Q-factor and reaching high [...]
Improved Modeling of the Comb Drive Levitation Effect
Lumped comb drive models found in the literature ignore the electrostatic levitation effect, which decreases their accuracy. The levitation effect occurs when the substrate is within close proximity to the comb drive. This common configuration [...]
Finite Element Modeling and Analysis of CMOS-SAW Sensors
Finite element (FE) modeling and performance analysis of Surface Acoustic Wave (SAW) devices that are developed in CMOS (Complementary Metal Oxide Semiconductor) technology are presented. CMOS-SAW devices were designed, fabricated and characterized as a biosensor [...]
Modeling study of capacitance and gate current in strained High–K Metal gate technology: impact of Si/SiO2/HK interfacial layer and band structure model
Garetto D., Rideau D., Dornel E., Clark W.F., Tavernier C., Leblebici Y., Schmid A., Jaouen H., IBM France, FR
The importance of developing predictive modeling tools has considerably increased with the diffusion of nanoscale technologies, in which strained layers and heterojunctions determine the materials modeling complexity. A self--consistent Poisson--Schroedinger solver based on a full-band [...]
Polymer Simulation in a Microfluidic Entropic Trap
We have developed a novel algorithm for the simulation of polymer-laden flows in microfluidic devices. Our algorithm is based on a hybridization of high order accurate continuum and particle methods. The continuum method provides the [...]
Computer Simulations of CrO2 as a Spin Polarized Material for Spintronics
Despite theoretical predictions of chromium dioxide being a half-metallic ferromagnet. Devices based on chromium dioxide have performed poorly. One major issue is the influence of defects on the electronic structure and magnetic properties as well [...]
Comparing the Effect of 2nd Row Dopants on the Carbon Support to improve Pt Catalytic Activity and Durability
Groves M.N., Chan A.S.W., Malardier-Jugroot C., Jugroot M., Malardier-Jugroot C., Royal Military College of Canada, CA
This work outlines improvements to the Pt catalyst durability and activity by modifying the carbon catalyst support for use in the proton exchange membrane fuel cell. Computational methods have shown that nitrogen and boron dopants [...]
Simulation and Experiment on 2PC Transmitted Diffraction Grating for GaN LEDs
To test 2PC structures by experiment, we affixed 2PC structures onto a hemicylinder of polydimethylsiloxane (PDMS) and placed the sample on a rotating stage with a green laser beam (λ=532nm) incident on the grating structure. [...]
A Molecular Dynamics Modeling on Cantilevered Triple-Walled Carbon Nanotube Resonators
We introduce intertube interactions of cantilevered (3,3)(8,8)(13,13) triple-walled carbon nanotube resonators via classical molecular dynamics simulations. The fundamental frequencies of TWCNT resonators were less than those of single- and double-walled carbon nanotubes of a given [...]
Computed Metallofullerene Yields in the X@C74 and Z@C82 Series
A series of metallofullerene formations X@Cn with one common cage Cn and variable encapsulated metals X is treated. The equilibrium composition of the reaction mixture is controlled by the encapsulation equilibrium constants and the saturated [...]
Monte Carlo Studies of the Effect of Temperature, Si/Al, and Metal Loading on the Templated Synthesis of Pt Nanowires in MOR-type Zeolites
Previous molecular simulation studies in our group using Metropolis Monte Carlo (MMC) technique suggested that lower Si to Al ratios (Si/Al) favored energetically the positioning of Ni atoms inside the one-dimensional main pore channels of [...]
Ozonolysis of Indigo: A ab initio study
The theoretical investigation of the electronic structure calculations of the indigo have been performed with the system of programs Gaussian03, all geometries have been fully optimized with MP2 method using a 3-21G** basis set. These [...]
The concept of a representative atomic volume for a grain
The approach in this project is to identify a Representative Atomic Volume (RAV) for a polycrystal grain, namely such grain sizes that the stress-strain relationship remains the same if the number of grains is fixed [...]
Hybrid molecular dynamics and Navier-Stokes method in complex nanoflow geometries
We present a new hybrid method which applies molecular dynamics (MD) in regions of a computatational domain where nano-scale phenomena occurs, and couple it with a Navier-Stokes continuum formulation where applicable. We employ a domain [...]
The Simplest Model of Multisite Adsorption of Molecules with Different Orientation in Adlayer
Fefelov V.F., Gorbunov V.A., Myshlyavtsev A.V., Myshlyavtseva M.D., Myshlyavtseva M.D., Omsk State Technical University, RU
The aim of the work is construction and study of the simplest model of multisite adsorption of molecules with different orientation in adlayer. To construct the model lattice gas (LG) model is used. In the [...]
Simulation of Self-Assemblig Monolayers of Complicated Organic Molecules at the Interface
Fefelov V.F., Gorbunov V.A., Myshlyavtsev A.V., Myshlyavtseva M.D., Myshlyavtseva M.D., Omsk State Technical University, RU
In present paper we construct and study the simple model of self-assembled monolayer (SAM) with several different orientations of complicated organic molecules with respect to interface. In order to study the model we used transfer-matrix [...]
Application of Computational Chemistry to Nanotechnological Problems
Computer modeling and simulation are crucial in understanding and controlling structure-property relations by explaining experimental data and by revealing critical conceptual issues about the underlying mechanisms whose resolution requires excessive experimentation. There is a great [...]
Designing nanomaterials mechanical properties from the observable nanostructure features
Recent findings report that both mean grain size and dispersion should be used to design nanomaterials with desired mechanical properties. Grain size deals with “equivalent radius” that assumes that grains are spherical. But two grains [...]
3D Molecular Theory of Solvation for Nanochemistry in Solution
Predictive molecular modeling of nanosystems in solution, important in many applications, requires long-time description of millions molecules, which is by far not feasible with ab initio methods, challenging for molecular simulations, and problematic for continuum [...]
Development of Device-Level Chemical-Mechanical Polishing Simulation Module Using Cellular Automata Method
This work briefly presents the basic theory, the development, and a primary demonstration of a device-level chemical-Mechanical Polishing (CMP) CAD module. By integrating the phenomenological material removing relation such as Preston’s equation, contact mechanics, finite [...]
A visual approach on MEMS process modeling using device cross-sections
With MEMS entering fast moving consumer markets the need for more efficient design concepts becomes apparent. A technology centered approach where a product is designed around a highly specialized and optimized technology cannot cope with [...]
Design Simulations of MEMS Micropump by 3D Fluid-Structure Interaction Analysis
The major technical impediment in developing new microdevices lies in the lack of understanding physical phenomena and their interactions of thermal, mechanical, electric, magnetic and/or fluidic fields for performing their intended functions. Due to the [...]
Design and Fabrication of a Low Power Electro-thermal V-shape Actuator With Large Displacement
We propose the design and microfabrication of a V-shape MEMS electro-thermal actuator featuring large displacement generation and low power consumption. Electro-thermal MEMS actuators are suitable for a variety of applications where large forces and long [...]
Analysis and Simulation of Curved Bimorph Microactuators
Difference in strains in the two layers of a bimorph causes it to curl, thereby leading to actuation. Thermal, piezoelectric and shape-memory alloy based straight bimorph actuators have been widely reported. However, little attention has [...]
SugarCube: An Online Tool for Investigating the Performance of Ready-Made Parameterized MEMS
We present an online tool - SugarCube which facilitates the parameterization of ready-made MEMS. Using this tool one can investigate the performance of parameterized MEMS which are available in the form of hierarchical libraries. This [...]
Simulation of Surface and Buffer Trapping Effects on Gate Lag in AlGaN/GaN HEMTs
Two-dimensional simulation of turn-on characteristics of AlGaN/GaN HEMTs is performed in which both buffer traps and sur-face states are considered. It is studied how the so-called gate lag is affected by these factors. It is [...]
Analytical Potential Distribution Model for Underlap Double Gate MOSFETs with 3T-4T and Symmetric- Asymmetric Options for Subthreshold operation: A Conformal Mapping Approach
We propose a new analytical model to compute the potential distribution in gate overlap and underlap regions of a 3T- 4T double gate MOSFET valid for symmetric, asymmetric options for operation in the subthreshold condition. [...]
Microwave and RF Applications of Gate Material Engineered Trapezoidal Recessed Channel (GME-TRC ) MOSFET
Malik P., Chajaur R., Gupta M., Gupta R.S., Gupta M., Gupta R.S., Semiconductor Devices Research Laboratory, IN
In this paper, the RF performance for Gate Material Engineered-Trapezoidal Recessed Channel (GME-TRC ) MOSFET(Fig.1.) has been investigated and the results so obtained are compared with Trapezoidal Recessed Channel (TRC) MOSFET(Fig.1.), using device simulators; ATLAS [...]
Linearity Performance Assessment of Nanoscale Gate Material Engineered Trapezoidal Recessed Channel (GME-TRC) MOSFET for RFIC design and Wireless application
Malik P., Chaujar R., Gupta M., Gupta R.S., Gupta M., Gupta R.S., Semiconductor Devices Research Laboratory, IN
In this work, an extended study of linearity behaviour of proposed Gate Material Engineered-Trapezoidal Recessed Channel(GME-TRC) MOSFET(Fig.1.) has been performed using ATLAS and DEVEDIT device simulators and the results so obtained are compared with Trapezoidal [...]
Numerical Simulation on Nonlinear Response of Two-Dimensional Electron Plasmas in the Field Effect Transistor Structures
A new numerical method is proposed to study nonlinear response of two-dimensional electron plasmas in the channel of field effect transistor structures. The numerical simulations are not only in accordance with the existing theory, but [...]
Analytic Modeling of BioFET as a pH Sensor
In this paper, the analytic modeling of the BioFET as a pH sensor has been developed from the complete surface potential equation and channel expression. Combining the physical MOSFET theory with electrochemistry of the electrolyte, [...]
Electrical Characteristics of 16-nm-Gate Multi-Gate-and-Multi-Fin Devices and Digital Circuits
In this work, we estimate electrical characteristics including threshold voltage (Vth) and gate capacitance (Cg) of 16-nm-gate multi-gate-and-multi-fin FETs, and delay time of an inverter and static noise margin (SNM) of a 6T SRAM. Large-scale [...]
Numerical Simulation on Nonlinear Response of Two-Dimensional Electron Plasmas in the Field Effect Transistor Structures
A new numerical method is proposed to study nonlinear response of two-dimensional electron plasmas in the channel of field effect transistor structures. The numerical simulations are not only in accordance with the existing theory, but [...]
Carboxylation of Boron- and Nitrogen-Doped Graphene and Carbon Nanotubes: First Principles Study
We study the mechanism of covalent functionalization of boron (B) and nitrogen (N) doped graphene and carbon nanotubes by carboxyl (COOH) groups. Our calculations are carried out using density functional theory combined with the generalized [...]
Molecular Dynamics Simulations of Flow over a Nano-cylinder in a Rectangular Nano-channel
This paper reports the molecular dynamics simulation results obtained for flow in a rectangular nano-channel of liquid alkanes around a nano-cylinder. The channel and cylinder have an explicit atomic structure and the liquid alkane (paraffin) [...]
Numerical simulation of binary droplet collision using CFD software tools
The dynamics of head-on collision between two identical droplets was computationally investigated using a commercialized volume-of-fluid (VOF) method. The results were compared to that obtained by a front-tracking method and experiments. The simulated collision images [...]
The challenges of statistical experiment design in process development
Process development, especially in the high tech sectors, is an extremely complex task. The key challenge is developing a range of process recipes and testing these recipes via experimentation. These experiments can take a lot [...]
Nano Crystalline Cellulose – Optical and Structural Properties by Molecular Dynamic Simulations
Structural and optical properties of Nano Crystalline Cellulose (NCC) in liquid solutions and in nematic films were investigated by large-scale molecular dynamics (MD) simulation using empirical Coulombian interaction potentials. The latter was modified by taking [...]
Journal: TechConnect Briefs
Volume: 2, Nanotechnology 2010: Electronics, Devices, Fabrication, MEMS, Fluidics and Computational
Published: June 21, 2010
Industry sectors: Advanced Materials & Manufacturing | Sensors, MEMS, Electronics
Topic: Informatics, Modeling & Simulation
ISBN: 978-1-4398-3402-2