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(0-3-1)
Course Objectives
- Students will learn to use Biovia.
- Students will be introduced to computational research.
- Students can work with several methods of computational calculations.
Learning Outcomes
After completing 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 several 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
Assignment
- 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
Assignment
- 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.
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
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
Assignment (Any one)
- 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 (Any two)
- Investigate the structural properties of semiconductor/conductor/insulator/polymer/metal oxide
- Investigate properties of a semiconductor
- Investigate properties of a metal oxide
- Investigating properties of blends
- Investigate some of the basic properties of the 2D graphene structure
- Investigate thermodynamic and mechanical properties for bulk amorphous homopolymers
- Investigate thermodynamic and mechanical properties for bulk amorphous copolymers
- 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
- Calculate Thermodynamic properties of any material
Books/References:
-
Density Functional Theory: A Practical Introduction, David Sholl, Janice A Steckel
- An Introduction to Composite Materials, 3rd edition, , University of Cambridge, , University of Liverpool
- Introduction to Nano: Basics to Nanoscience and NanotechnologyEditors: Sengupta, Amretashis, Sarkar, Chandan Kumar (Eds.)
- http://newton.ex.ac.uk/research/qsystems/people/coomer/dft_intro.html
- http://www.tcm.phy.cam.ac.uk/castep/documentation/WebHelp/CASTEP.html#modules/castep/tskcastep.htm%3FTocPath%3DTasks%2520in%2520CASTEP%7C_____0
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
Session 2
Practice
Introducing to Biovia Material studio, creating and saving a project, running a job and saving all results.
Session 3
Practice
Using the crystal builder
Session 4
Assignment
- Develop the structure of a conductor/semiconductor/polymer/composite.
- Build a nano structure https://www.youtube.com/watch?v=_TbrwzHbgrM
- Build a supercell
Session 5
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
Session 6
Practice
Introducing Build menu
Building few crystal structures using various parameters
Session 7
Assignment
- 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
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 12
Practice
Introducing Sorption menu.
H2 sorption in a boron-nitride nanotube. Or any other example of Sorption
Session 13
Practice
Introducing DFTB+ menu
Simulation experiment using DFTB+
Session 14
Practice
Introducing DMOL3 menu, band structure, band gap
Computing band structure of Si and Ge using DMOL3
Session 15
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 16
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
Session 17
Practice
Introducing Blends menu
Studying polymer – compatibility of two polymers
Session 18
Practice
Introducing Synthia menu, polymer and its properties and uses
Session 19
Practice
Predicting properties (thermodynamic, optical and mechanical) of a polymer using synthia
Session 20
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
Session 21
Assignment (continued)
- Investigating properties of blends
- Investigate thermodynamic and mechanical properties for bulk amorphous homopolymers
- Investigate thermodynamic and mechanical properties for bulk amorphous copolymers
Session 22
Assignment (continued)
- Investigating properties of blends
- Investigate thermodynamic and mechanical properties for bulk amorphous homopolymers
- Investigate thermodynamic and mechanical properties for bulk amorphous copolymers
Session 23 - 46
Project (Any two)
- Investigate the structural properties of semiconductor/conductor/insulator/polymer/metal oxide
- Investigate properties of a semiconductor
- Investigate properties of a metal oxide
- Investigating properties of blends
- Investigate some of the basic properties of the 2D graphene structure
- Investigate thermodynamic and mechanical properties for bulk amorphous homopolymers
- Investigate thermodynamic and mechanical properties for bulk amorphous copolymers
- 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
- Calculate Thermodynamic properties of any material
Our Main Teachers
Dr. Padmaja Patnaik
Associate Professor in School of Applied Sciences, Department of Physics
VIEW PROFILEDr. 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 […]