Multi-Scale Modeling LAB @NTUST
Hello World ! Welcome to Multi-Scale Modeling LAB in the Department of Material Science and Engineering at National Taiwan University of Science and Technology. I am the lab host, Tzu-Jen Lin. I am fascinated and engaged in studying fundamental physical chemistry problems from molecular level to 50 nano meter scale through quantum chemistry, first principle, equilibrium and non-equilibrium molecular dynamics calculations. My teaching channel is at https://www.youtube.com/user/sdd3390.
Hello World ! Welcome to Multi-Scale Modeling LAB in the Department of Material Science and Engineering at National Taiwan University of Science and Technology. I am the lab host, Tzu-Jen Lin. I am fascinated and engaged in studying fundamental physical chemistry problems from molecular level to 50 nano meter scale through quantum chemistry, first principle, equilibrium and non-equilibrium molecular dynamics calculations. My teaching channel is at https://www.youtube.com/user/sdd3390.
I am welcome undergraduate and graduate students to join our LAB
I am welcome undergraduate and graduate students to join our LAB
I am engaged in the following topics:
I am engaged in the following topics:
*Physical property calculations of Polymeric Materials
*Physical property calculations of Polymeric Materials
*Polymer-Solvent interactions
*Polymer-Solvent interactions
*Photocatalysts/2D-Heterojunction
*Photocatalysts/2D-Heterojunction
*Amorphous Solid Dispersion
*Amorphous Solid Dispersion
*Understanding transport phenomena and friction from a molecular level
*Understanding transport phenomena and friction from a molecular level
*Structure-Property Relationship
*Structure-Property Relationship
The dielectric property of Polymeric Material
The dielectric property of Polymeric Material
5G will become the basis for a fully mobile and networked society. Materials suppliers are rushing to develop this emerging market niche with new grades of engineering plastics to meet the requirements of high-speed connections. The 5G market needs low Relative permittivity and loss tangent material, and polymeric materials are high potential in 5G applications. The relationships between molecular structure and dielectric properties of polymers are still unclear. We are using molecular dynamics and quantum chemistry calculations to fill the knowledge gap.
5G will become the basis for a fully mobile and networked society. Materials suppliers are rushing to develop this emerging market niche with new grades of engineering plastics to meet the requirements of high-speed connections. The 5G market needs low Relative permittivity and loss tangent material, and polymeric materials are high potential in 5G applications. The relationships between molecular structure and dielectric properties of polymers are still unclear. We are using molecular dynamics and quantum chemistry calculations to fill the knowledge gap.
Polymer-Solvent Interactions
Polymer-Solvent Interactions
Solvents play an essential role in manufacturing polymeric thin films. The quality of the solvent influences its morphology and packing between polymers, leading to different physical properties such as mechanical, thermal, and electrical properties. Cohesive energy calculation and group contribution are not comprehensive enough to study polymer-solvent interactions. We use multiscale modeling to examine the polymer-solvent interactions and polymer chain conformations in solvents and co-solvents. The polymers we are interested in are polyimides, donors/acceptors used in organic photovoltaics, and block copolymers.
Solvents play an essential role in manufacturing polymeric thin films. The quality of the solvent influences its morphology and packing between polymers, leading to different physical properties such as mechanical, thermal, and electrical properties. Cohesive energy calculation and group contribution are not comprehensive enough to study polymer-solvent interactions. We use multiscale modeling to examine the polymer-solvent interactions and polymer chain conformations in solvents and co-solvents. The polymers we are interested in are polyimides, donors/acceptors used in organic photovoltaics, and block copolymers.
Molecular Design on Organic Photovoltaics
Molecular Design on Organic Photovoltaics
Photovoltaic technology converts sunlight into electricity. It is a rapidly growing field with increasing efficiencies. Organic photovoltaics (OPV) is a next-generation PV technology with great potential in portable, flexible, and transparent applications. However, designing an OPV with a reasonable power conversion efficiency (PCE) takes work. The molecular structures of donors and acceptors significantly influence charge transportation and phase stability, which we want to examine through quantum chemistry and molecular dynamics simulation.
Photovoltaic technology converts sunlight into electricity. It is a rapidly growing field with increasing efficiencies. Organic photovoltaics (OPV) is a next-generation PV technology with great potential in portable, flexible, and transparent applications. However, designing an OPV with a reasonable power conversion efficiency (PCE) takes work. The molecular structures of donors and acceptors significantly influence charge transportation and phase stability, which we want to examine through quantum chemistry and molecular dynamics simulation.
Amorphous Solid Dispersion
Amorphous Solid Dispersion
Amorphous solid dispersion is a technique to improve the solubility of poorly dissolved drugs. The key to good ASD is not allowing drug molecules to recrystallize in a polymer matrix, which is an excellent challenge in thermodynamics and kinetics. We use molecular simulation techniques and cooperate with experimental groups to study fundamental questions such as Gibbs mixing free energy, polymer-drug interface energy, Tg, viscosity, and long-time MSD measurements in ASD.
Amorphous solid dispersion is a technique to improve the solubility of poorly dissolved drugs. The key to good ASD is not allowing drug molecules to recrystallize in a polymer matrix, which is an excellent challenge in thermodynamics and kinetics. We use molecular simulation techniques and cooperate with experimental groups to study fundamental questions such as Gibbs mixing free energy, polymer-drug interface energy, Tg, viscosity, and long-time MSD measurements in ASD.
Thermal Conductivity of Polymers
Thermal Conductivity of Polymers
Because increasing computational power in electronic devices today, heat generation in the electronic device is becoming a critical issue in product design. The current methodology is introducing metal nanoparticles in polymer adhesives to increase thermal conductivity. We are now looking for pure organic polymeric material with high thermal conductivity. Spider silk provides us a good example. However, current knowledge of thermal conductivity in polymeric materials is still missing. We use molecular simulation to study the governing factor for high thermal conductivity in polymers.
Because increasing computational power in electronic devices today, heat generation in the electronic device is becoming a critical issue in product design. The current methodology is introducing metal nanoparticles in polymer adhesives to increase thermal conductivity. We are now looking for pure organic polymeric material with high thermal conductivity. Spider silk provides us a good example. However, current knowledge of thermal conductivity in polymeric materials is still missing. We use molecular simulation to study the governing factor for high thermal conductivity in polymers.
Photocatalyst: Polymeric Carbon Nitirde
Photocatalyst: Polymeric Carbon Nitirde
Photocatalyst creates hydrogen and degrades pollutants by absorbing light, so it is helpful for clean energy production and environmental protection. Promising photocatalysts should use the range of sunlight spectrum efficiently and have good charge separation. Polymeric carbon nitrides are a promising metal-free photocatalyst. There are plenty of ways to increase its photoactivity in literature. However, the underline mechanism for the improved photoactivity is still missing. We are using computation chemistry to study the factors governing the photoactivity of polymeric carbon nitrides such as non-metal doping, defects, nanostructure manipulation, and coupling with other 2D materials.
Photocatalyst creates hydrogen and degrades pollutants by absorbing light, so it is helpful for clean energy production and environmental protection. Promising photocatalysts should use the range of sunlight spectrum efficiently and have good charge separation. Polymeric carbon nitrides are a promising metal-free photocatalyst. There are plenty of ways to increase its photoactivity in literature. However, the underline mechanism for the improved photoactivity is still missing. We are using computation chemistry to study the factors governing the photoactivity of polymeric carbon nitrides such as non-metal doping, defects, nanostructure manipulation, and coupling with other 2D materials.
http://dev.nsta.org/evwebs/1952/photocatalysis.htm
I am also welcome to exchange ideas for using the following packages and shell scripting.
I am also welcome to exchange ideas for using the following packages and shell scripting.
Contact Information
Contact Information
Address: Room E1-101-2(Office) and E1-240 (LAB) , Engineering Building 1, National Taiwan University of Science and Technology, Taipei City, Taiwan 106
Address: Room E1-101-2(Office) and E1-240 (LAB) , Engineering Building 1, National Taiwan University of Science and Technology, Taipei City, Taiwan 106
Tel: 02-2737-6520 (Office)
Tel: 02-2737-6520 (Office)
Email: tjlin@mail.ntust.edu.tw
Email: tjlin@mail.ntust.edu.tw