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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 engaged in the following topics:
I am engaged in the following topics:
*Physical Property Calculations of Polymeric Materials
*Physical Property Calculations of Polymeric Materials
*Organic Photovoltaics and Photocatalysts
*Organic Photovoltaics and Photocatalysts
*Supported Metal Catalyst
*Supported Metal Catalyst
*Atomic Layer Decomposition
*Atomic Layer Decomposition
*Proton/Anion Transfer in Polymeric Membranes
*Proton/Anion Transfer in Polymeric Membranes
*Structure-Property Relationship
*Structure-Property Relationship
*Dielectric Properties of Ceramics
*Dielectric Properties of Ceramics
*Molecular Understanding of Transport Phenomena
*Molecular Understanding of Transport Phenomena
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.
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.
Organic Photocatalyst
Organic Photocatalyst
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. An organic photocatalyst is a promising metal-free photocatalyst. There are plenty of ways of molecular design to increase its photoactivity. However, the underlying mechanism for the improved photoactivity is still vague. We are using computational chemistry to study the knowledge gap.
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. An organic photocatalyst is a promising metal-free photocatalyst. There are plenty of ways of molecular design to increase its photoactivity. However, the underlying mechanism for the improved photoactivity is still vague. We are using computational chemistry to study the knowledge gap.
http://dev.nsta.org/evwebs/1952/photocatalysis.htm
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.
Amorphous Solid Dispersion
Amorphous Solid Dispersion
Amorphous solid dispersion (ASD) is a technique for improving the solubility of poorly dissolved drugs. The key to good dispersion is not allowing drug molecules to recrystallize in a polymer matrix, which is an excellent challenge in thermodynamics and kinetics. Experimental ASD studies usually take several months to examine results. Therefore, simulation studies are an alternative technique to reduce the study time. We are using molecular simulation to study fundamental polymer-drug interaction in ASD, which is considered as governing factor for the recrystallization.
Amorphous solid dispersion (ASD) is a technique for improving the solubility of poorly dissolved drugs. The key to good dispersion is not allowing drug molecules to recrystallize in a polymer matrix, which is an excellent challenge in thermodynamics and kinetics. Experimental ASD studies usually take several months to examine results. Therefore, simulation studies are an alternative technique to reduce the study time. We are using molecular simulation to study fundamental polymer-drug interaction in ASD, which is considered as governing factor for the recrystallization.
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
Email: tjlin@mail.ntust.edu.tw
Email: tjlin@mail.ntust.edu.tw
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