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Academic Activities

New Paper Published in Nature Communication

May 9, 2024September 17, 2024 samtariyang

My first paper published from Duke University, in collaboration with Prof. Andrea R. Tao at University of California, San Diego. Podcast on this paper: Abstract:

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Academic Activities News

A Machine Learning Force Field Method andMonte Carlo Simulations Framework forNanocubes with Arbitrary Sizes

January 5, 2024September 18, 2024 samtariyang

Abstract: The assemblies of faceted nanoparticles exhibit useful optical, catalytic and plasmonic properties due to their sharp edges and flat surfaces. Therefore, the development of

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The assemblies of faceted nanoparticles exhibit useful optical, catalytic, and plasmonic properties due to their sharp edges and flat surfaces. Therefore, the development of fast and accurate potential calculation is crucial for investigating their self-assembly behavior. We recently introduced a novel rod-surface discretization approach to derive accurate analytical potentials. These potentials describe the orientation-dependent van der Waals interactions between faceted nanoparticles. Here, for the first time, we present a Monte Carlo simulation framework that utilizes this analytical vdW potential to rapidly simulate the self-assembly behavior of faceted nanoparticles using nanocubes as an example. We compare its results with atomistic and coarse-grained models. Through the implementation of virtual cluster moves in this framework, we mitigate unphysical energy traps and accurately capture size-dependent diffusive behavior. Our findings demonstrate the ability of this approach to simulate nanocube assembly dynamics orders of magnitude faster than atomistic models. The morphologies produced closely resemble those obtained from atomistic simulations, whereas coarse-grained models fail to capture the expected self-assembly behavior and morphology.
Academic Activities News

Monte Carlo Simulation Framework with ParallelComputing for Nanocubes

January 5, 2024September 18, 2024 samtariyang

Abstract: The assemblies of faceted nanoparticles exhibit useful optical, catalytic, and plasmonic properties due to their sharp edges and flat surfaces. Therefore, the development of

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NCSU
Academic Activities My Stories

Started a New Position at NC State

January 2, 2024January 25, 2024 samtariyang

In the beginning of the new year, I started a postdoctoral researcher position at North Carolina State University (NC State) in Professor Yingling’s research group.

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Academic Activities

New Paper Published in Journal of Chemical Theory and Computation

August 30, 2023September 17, 2024 samtariyang

Listen to the podcast of this paper: Abstract: Molecular dynamics simulations of the tensile ultimate properties of polymer crystals require the use of empirical potentials

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Academic Activities

New Paper Published in Journal of Chemical Information and Modeling!

August 15, 2023September 17, 2024 samtariyang

Listen to the podcast of this paper: Machine learning-based predictive models allow rapid and reliable prediction of material properties and facilitate innovative materials design. Base

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Academic Activities

New Paper Published in Journal of Cheminformatics

July 28, 2023July 28, 2023 samtariyang

In this study, we developed a Python package, PyL3dMD, for calculating 3D descriptors from MD simulations. PyL3dMD is compatible with the popular simulation package LAMMPS

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Academic Activities News

New Paper in ACS Macro Letters

April 19, 2023April 19, 2023 samtariyang

A new paper titled “Methanol-Assisted ADMET Polymerization of Semiaromatic Amides” published on ACS Macro Letters. This is the 7th paper from my PhD, also the

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MXenes
Academic Activities Videos

New Paper Published in npj Materials Degradation

January 18, 2023January 26, 2023 samtariyang

Exciting news in the world of MXenes! Our team (Quanpeng Yang and Ashlie Martini (both Martini Research Group / University of California, Merced), Philipp Grützmacher (he-him) (Technische Universität Wien) and me (Technische Universität

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Academic Activities My Stories Photos

Ph.D. Graduation Commencement

December 16, 2022December 21, 2022 samtariyang

I was thrilled to attend my Ph.D. grauduation commencement in Merced, CA. It was the first time that the commencement being held in the Merced

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Recent Posts

  • New Paper Published in Nature Communication
  • A Machine Learning Force Field Method andMonte Carlo Simulations Framework forNanocubes with Arbitrary Sizes
  • Monte Carlo Simulation Framework with ParallelComputing for Nanocubes
  • Started a New Position at NC State
  • New Paper Published in Journal of Chemical Theory and Computation

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