This set of Nanotechnology Multiple Choice Questions & Answers (MCQs) focuses on “Computational Nanotechnology”.

1. What is the principle of modeling the optical properties of nanoparticles, having size smaller than the wavelength of light?

a) Effective scattering and absorption are taken into account

b) Use of electrostatics to model the properties

c) Maxwell’s equation

d) Four-flux approximation

View Answer

Explanation: Optical properties of nanoparticles that are used for coating & possess size smaller than the wavelength of light are modeled using the Effective-medium theories (EMT). It uses electrostatics to model the properties. The coating is modeled as an “effective medium” that is homogeneous in nature with practical optical properties.

2. Which molecular modeling scale is based on macroscopic conservation laws and involves numerical solutions of equations governing Fick’s Law and Fourier’s Law?

a) Atomistic Scale

b) Mesoscale

c) Electronic Scale

d) Continuum Scale

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Explanation: Molecular modeling can be done at different scales depending on the length and time scale to which they apply. Continuum scale is based on the macroscopic conservation laws and involves the solution of conservation equations of mass, momentum and energy. Numerical methods for solution of these equations include finite control volume, differences and element method.

3. Which of the given options is incorrect about Nanoinformatics?

a) It is used in the development and comparative characterization of nanomaterials

b) It improves environmental health

c) It applies techniques of data mining machine learning, product designing, logistics and optimization

d) It is limited to collecting and sharing of data about nanotechnologies

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Explanation: Nanoinformatics is a vast branch of computational nanotechnology, which generates stores and distributes large amount of data. It is not limited to collecting and sharing of information. It is a multidisciplinary field that has found its applications in industries, environmental health, scientific discovery, manufacturing and etc.

4. Which of the following statement is incorrect with respect to computational nanotechnology?

a) High-fidelity computer simulations and conceptual theoretical modeling of various nanoscale systems

b) Accuracy rate is too less with completely unpredictive simulation results

c) The 3D-visualization tools and various data mining packages have led to vast growth and development in the field of nanotechnology

d) Computational nanotechnology is emerging as a fundamental design and engineering tool for multifarious nano-products

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Explanation: Computational nano-mechanics is a boon to nanotechnology. With the use of computer simulation and modeling, accuracy rate of results has increased. The 3D visualization tools and data manipulating packages have delivered predictable products from time to time. This technology is fast emerging as a basic tool for designing various nano-products.

5. Which of the following molecular modeling is based on simulations aimed at solving Schrödinger’s equation of an atomic system?

a) Classical dynamics

b) Classical mechanics

c) Molecular mechanics

d) Ab initio

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Explanation: Ab initio method is a bottom-up process that deals with quantum mechanics. It uses simulation that solves Schrödinger’s equation of the atomic system for obtaining energy and other properties of that system.

6. Which of the following is not considered as a subfield of computational nanotechnology?

a) Nanoinformatics

b) Electrochemistry

c) Molecular modeling

d) Nano-device simulation

View Answer

Explanation: Computational nanotechnology can be considered to have few subfields like Nanoinformatics, molecular modeling, nano simulation, High-fidelity computation and nanotechnology inspired computing.

7. Nanoinformatics has its application in environmental health and biomedicine.

a) True

b) False

View Answer

Explanation: Nanoinformatics is used for improving the flow of activities in environmental health to ensure a sustainable health and environment. It is also applied in cancer diagnostics and therapeutics.

8. Which of the following is a time dependent molecular modeling?

a) Quantum dynamics

b) Density Functional Theory (DFT)

c) Coupled Cluster (CC)

d) Intermediate neglect of differential overlap (INDO)

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Explanation: Quantum dynamics is a time dependent molecular modeling. It models molecular interactions dynamically i.e., in motion. CC, DFT and INDO are modeling methods that treat molecular systems in a static way.

9. Which is the correct order with respect to detection of molecular interaction dynamically?

a) Detection by solving Newton’s equations of motion ➔ Kinetic energy supplied to atoms ➔ Movement of molecules ➔ Application of computation power to predict molecular motion

b) Movement of molecules ➔ Kinetic energy supplied to atoms ➔ Analyzing molecular energy ➔ Application of computation power to predict molecular motion

c) Kinetic energy supplied to atoms ➔ Movement of molecules ➔ Analyzing molecular energy ➔ Application of computation power to predict molecular motion

d) Kinetic energy supplied to atoms ➔ Analyzing molecular energy ➔ Movement of molecules ➔ Detection by solving Newton’s equations of motion

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Explanation: Computational methods are used to determine the dynamics between molecules. Molecular simulation begins with supplying kinetic energy to the atoms of a system which causes molecular movement. Analysis of this movement is done via solving Newtonian equations. Further analysis of the energy of molecules is carried out in order to predict the motion of a molecule in few picoseconds. This is a computationally expensive process.

10. Which quantum method of molecular modeling is based on the work of Hohenberg-Kohn, and is useful in determining the ground state properties of several materials and chemical reactions?

a) CNDO (Complete Neglect of Differential Overlap)

b) MC (Monte Carlo)

c) HF (Hartree-Fock)

d) DFT (Density Functional Theory)

View Answer

Explanation: DFT (Density Functional Theory) method of molecular modeling has been derived from the work of Hohenberg Kohn which was published in 1964. The central idea of DFT is modeling electronic correlation with the density of the system.

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