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Introduce students to the computational research. Students will learn to use Biovia and can work with several methods of computational calculations.

After learning the course the students will

- Be able to use several modules of Biovia Material studio
- Be able to develop the structure of a nano, bulk, polymer and composite
- Be able to calculate properties of materials

** ****Practice 1**

Elementary idea about Crystal structure, semiconductor, composite, polymer, Adsorption, Sorption, DFT, Importance of studying material properties.

**Practice 2**

Introducing to Biovia Material studio, creating and saving a project, running a job and saving all results.

**Practice 3**

Using the crystal builder

**Project 1 **

(Any one)

- Develop the structure of a conductor/semiconductor/polymer/composite.
- Build a nano structure.
- Build a supercell.

**Practice 4**

Introducing Build menu

Building few crystal structures using various parameters

**Project 2**

(Any one)

- Effect of symmetry on creating different supercells
- Build vacuum slab of several thickness

**Practice 5**

Introducing CASTEP menu, lattice structure, lattice constant

Predicting lattice parameter of AlAs using CASTEP

**Practice 6**

Introducing Cantera menu

Print the critical state properties for the fluids for which Cantera has built-in liquid/vapor equations of state.

**Project 3**

(Any one)

- Investigate properties of a semiconductor
- Investigate properties of a metal oxide

- Computes the efficiency of a simple vapor power cycle
- Mixing two streams using `Quantity` objects
- Isentropic, adiabatic flow example - calculate area ratio vs. Mach number curve

**Practice 7**

Adsorption of CO onto a Pd (110) surface

Purpose: Introduces the use of CASTEP for calculating the adsorption energy of a gas onto a metal surface.

Modules: Materials Visualizer, CASTEP

**Practice 8**

Introducing Sorption menu.

H2 sorption in a boron-nitride nanotube. Or any other example of Sorption

Project 4

(Any one)

· Determining the location of SO_{2 }on the Ni (111) surface with Adsorption locator

· Adsorption of Organic Molecules on Metals

· Adsorption and diffusion behaviors of ethanol/water through zeolite membranes

· Predicting the loading of CH4 in zeolite MFI with sorption

· Predicting the load of ions in Al substituted zeolite MFI

**Practice 9**

Introducing DFTB+ menu

Simulation experiment using DFTB+

**Practice 10**

Introducing DMOL3 menu, band structure, band gap

Computing band structure of Si and Ge using DMOL3

**Project 5**

**(Any one)**

- Investigate some of the basic properties of the 2D graphene structure
- Investigate properties of a hydrogen saturated carbon zigzag nanoribbon
- Investigate some of the basic properties of a semiconductor

- Calculate surface density of GaN
- Calculate Thermodynamic properties of any material

**Practice 11**

Introducing Blends menu

Studying polymer – compatibility of two polymers

**Practice 12**

Introducing Synthia menu, polymer and its properties and uses

Predicting properties (thermodynamic, optical and mechanical) of a polymer using synthia

**Project 6**

(Any one)

- Investigating properties of blends
- Investigate thermodynamic and mechanical properties for bulk amorphous homopolymers
- Investigate thermodynamic and mechanical properties for bulk amorphous copolymers
- Investigate the structural properties

**Practice
**

Elementary idea about Crystal structure, semiconductor, composite, polymer, Adsorption, Sorption, DFT, Importance of studying material properties.

https://www.youtube.com/watch?v=VPCDSmoomGk

https://www.youtube.com/watch?v=0NBTvJF6ghQ

https://www.youtube.com/watch?v=ofxkJEOwvCc

**Practice
**

Introducing to Biovia Material studio, creating and saving a project, running a job and saving all results.

**Practice
**

Using the crystal builder

**Assignment ****(Any one)**

- Develop the structure of a conductor/semiconductor/polymer/composite.
- Build a nano structure https://www.youtube.com/watch?v=_TbrwzHbgrM
- Build a supercell

**Assignment ****(continued)**

- Develop the structure of a conductor/semiconductor/polymer/composite.
- Build a nano structure https://www.youtube.com/watch?v=_TbrwzHbgrM
- Build a supercell

**Practice
**

Introducing Build menu

Building few crystal structures using various parameters

**Assignment (Any one)**

- Effect of symmetry on creating different supercells
- Build vacuum slab of several thickness

**Assignment (continued)**

- Effect of symmetry on creating different supercells
- Build vacuum slab of several thickness

**Practice
**

Introducing CASTEP menu, lattice structure, lattice constant

Predicting lattice parameter of AlAs using CASTEP

**Practice
**

Introducing Cantera menu

Print the critical state properties for the fluids for which Cantera has built-in liquid/vapor equations of state.

**Assignment (Any one)**

- Investigate properties of a semiconductor
- Investigate properties of a metal oxide
- Computes the efficiency of a simple vapor power cycle
- Mixing two streams using `Quantity` objects
- Isentropic, adiabatic flow example - calculate area ratio vs. Mach number curve

**Assignment (continued)**

- Investigate properties of a semiconductor
- Investigate properties of a metal oxide
- Computes the efficiency of a simple vapor power cycle
- Mixing two streams using `Quantity` objects
- Isentropic, adiabatic flow example - calculate area ratio vs. Mach number curve

**Practice
**

Adsorption of CO onto a Pd (110) surface

Purpose: Introduces the use of CASTEP for calculating the adsorption energy of a gas onto a metal surface.

**Practice
**

Introducing Sorption menu.

H2 sorption in a boron-nitride nanotube. Or any other example of Sorption

**Assignment (Any one)**

- Determining the location of SO
_{2 }on the Ni (111) surface with Adsorption locator - Adsorption of Organic Molecules on Metals
- Adsorption and diffusion behaviors of ethanol/water through zeolite membranes
- Predicting the loading of CH4 in zeolite MFI with sorption
- Predicting the load of ions in Al substituted zeolite MFI

**Assignment (continued)**

- Determining the location of SO
_{2 }on the Ni (111) surface with Adsorption locator - Adsorption of Organic Molecules on Metals
- Adsorption and diffusion behaviors of ethanol/water through zeolite membranes
- Predicting the loading of CH4 in zeolite MFI with sorption
- Predicting the load of ions in Al substituted zeolite MFI

**Practice
**

Introducing DFTB+ menu

Simulation experiment using DFTB+

**Practice
**

Introducing DMOL3 menu, band structure, band gap

Computing band structure of Si and Ge using DMOL3

**Assignment ****(Any one)**

- Investigate some of the basic properties of the 2D graphene structure
- Investigate properties of a hydrogen saturated carbon zigzag nanoribbon
- Investigate some of the basic properties of a semiconductor
- Calculate surface density of GaN
- Calculate Thermodynamic properties of any material

**Assignment ****(continued)**

- Investigate some of the basic properties of the 2D graphene structure
- Investigate properties of a hydrogen saturated carbon zigzag nanoribbon
- Investigate some of the basic properties of a semiconductor
- Calculate surface density of GaN
- Calculate Thermodynamic properties of any material

**Practice
**

Introducing Blends menu

Studying polymer – compatibility of two polymers

**Practice
**

Introducing Synthia menu, polymer and its properties and uses

Predicting properties (thermodynamic, optical and mechanical) of a polymer using synthia

**Assignment (Any one)**

- Investigating properties of blends
- Investigate thermodynamic and mechanical properties for bulk amorphous homopolymers
- Investigate thermodynamic and mechanical properties for bulk amorphous copolymers
- Investigate the structural properties

**Assignment (continued)**

- Investigating properties of blends
- Investigate thermodynamic and mechanical properties for bulk amorphous homopolymers
- Investigate thermodynamic and mechanical properties for bulk amorphous copolymers
- Investigate the structural properties

**Assignment (continued)**

- Investigating properties of blends
- Investigate thermodynamic and mechanical properties for bulk amorphous homopolymers
- Investigate thermodynamic and mechanical properties for bulk amorphous copolymers
- Investigate the structural properties

Dr. Padmaja Patnaik has done her PhD in Physics from IITB, Mumbai under the guidance of Dr Gautam Mukhopadhya and Dr Prabhakar P Singh of IITB, Mumbai. She focuses on the application of theory behind many scientific research and applications in the field of Physics and Material Science to solve modern day problems and foster […]

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