New Material Development with Biovia

Teacher

Dr. Padmaja Patnaik

Category

Skill Courses

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Course Name : New Material Development with Biovia

Code(Credit) : CUTM3110(0-2-2)

Course Objectives

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

Learning Outcomes

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

Course Syllabus

 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 SO2 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

Session Plan

Session 1

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

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

https://www.youtube.com/watch?v=djIzXvwIz5U

Session 2

Practice

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

https://www.youtube.com/watch?v=4JFIbp6c3N8&t=7s

https://www.youtube.com/watch?v=DTjCUElbbrI&t=195s

Session 3

Practice

Using the crystal builder

Session 4

Assignment (Any one)

Session 5

Assignment (continued)

Session 6

Practice

Introducing Build menu

Building few crystal structures using various parameters

Session 7

Assignment (Any one)

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

Session 8

Assignment (continued)

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

Session 9

Practice

Introducing CASTEP menu, lattice structure, lattice constant

Predicting lattice parameter of AlAs using CASTEP

Session 10

Practice

Introducing Cantera menu

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

Session 11

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

Session 12

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

Session 13

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.

Session 14

Practice

Introducing Sorption menu.

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

Session 15

Assignment (Any one)

  • Determining the location of SO2 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

Session 16

Assignment (continued)

  • Determining the location of SO2 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

Session 17

Practice

Introducing DFTB+ menu

Simulation experiment using DFTB+

Session 18

Practice

Introducing DMOL3 menu, band structure, band gap

Computing band structure of Si and Ge using DMOL3

Session 19

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

Session 20

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

Session 21

Practice

Introducing  Blends menu

Studying polymer – compatibility of two polymers

Session 22

Practice

Introducing Synthia menu, polymer and its properties and uses

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

Session 23

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

Session 24

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

Session 25

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

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    Dr. Padmaja Patnaik

    Associate Professor in School of Applied Sciences, Department of Physics
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    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 […]