First-Principles Simulation of Electronic Excitation Dynamics in Water and DNA under Proton Irradiation
质子辐照下水和 DNA 中电子激发动力学的第一性原理模拟
基本信息
- 批准号:1565714
- 负责人:
- 金额:$ 37.27万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Standard Grant
- 财政年份:2016
- 资助国家:美国
- 起止时间:2016-04-01 至 2020-09-30
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Yosuke Kanai of the University of North Carolina at Chapel Hill is supported by an award from the Chemical Theory, Models and Computational Methods program for computational work related to proton beam cancer therapy. Proton beam cancer therapies work by targeting cancer cells with high-energy protons. These protons damage the cancer cells by breaking the double strands of their DNA. In recent years, other particles, such as alpha-particles and carbon-ions, have been considered as alternatives to protons for cancer therapies. The energetic protons or other particles transfer their energy to the water and DNA by exciting their electrons. There is a strong need for a better understanding of the energy transfer process and electronic excitation process. Using massively parallel computers, Kanai and his research group develop and apply computational methods for simulating the energy transfer and electronic excitation process. Both graduate students and undergraduate students participate in this research.A new large-scale, real-time, time-dependent density functional theory (TDDFT) method is employed to study electronic excitation dynamics in liquid water and solvated DNA under proton, alpha-particle and carbon-ion irradiation. The energy transfer from the high-energy ions depends significantly on the particle velocity. The perturbing electric field from the energetic ion is highly heterogeneous at the molecular scale. Using the real-time TDDFT method, the excitation process is investigated in detail as a function of the ion velocity and type (protons, alpha-particles, and carbon-ions). The energy transfer rate from the ions to electronic excitations in liquid water is determined from non-equilibrium simulations, and a microscopic understanding of the excitation dynamics in liquid water and solvated DNA is developed. Improving scalability of real-time TDDFT code on massively parallel computers and the exchange-correlation approximation for describing the dynamical energy transfer process are two important aspects of this investigation. Dr. Kanai also develops novel teaching computational tools for teaching time-dependent quantum mechanics in advanced chemistry courses.
位于查佩尔山的北卡罗来纳州大学的Yosuke Kanai获得了化学理论、模型和计算方法项目的一个奖项的支持,该项目的计算工作与质子束癌症治疗有关。质子束癌症疗法通过用高能质子靶向癌细胞来起作用。 这些质子通过破坏癌细胞DNA的双链来破坏癌细胞。 近年来,其他粒子,如α粒子和碳离子,已被认为是质子治疗癌症的替代品。 高能质子或其他粒子通过激发它们的电子将它们的能量转移到水和DNA。 有一个强烈的需要,以更好地了解能量传递过程和电子激发过程。 金井和他的研究小组使用大规模并行计算机开发和应用计算方法来模拟能量转移和电子激发过程。 本研究以研究生和本科生为研究对象,采用一种新的大规模、实时、含时密度泛函理论(TDDFT)方法,研究了质子、α粒子和碳离子辐照下液态水和溶剂化DNA中的电子激发动力学.高能离子的能量转移主要取决于粒子的速度。 高能离子的扰动电场在分子尺度上是高度不均匀的。使用实时TDDFT方法,详细研究了激发过程作为离子速度和类型(质子,α粒子和碳离子)的函数。从离子到液态水中的电子激发的能量转移速率是从非平衡模拟确定的,并且开发了对液态水和溶剂化DNA中的激发动力学的微观理解。提高实时TDDFT代码在大规模并行计算机上的可扩展性和描述动态能量传递过程的交换相关近似是本研究的两个重要方面。Kanai博士还开发了新的教学计算工具,用于在高级化学课程中教授时间相关量子力学。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
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Yosuke Kanai其他文献
Ion-Type Dependence of DNA Electronic Excitation in Water under Proton, α-Particle, and Carbon Ion Irradiation: A First-Principles Simulation Study.
质子、α 粒子和碳离子辐照下水中 DNA 电子激发的离子类型依赖性:第一性原理模拟研究。
- DOI:
10.1021/acs.jpcb.3c05446 - 发表时间:
2023 - 期刊:
- 影响因子:0
- 作者:
Chris Shepard;Yosuke Kanai - 通讯作者:
Yosuke Kanai
Coordination of copper within a crystalline carbon nitride and its catalytic reduction of CO2.
铜在结晶氮化碳中的配位及其对二氧化碳的催化还原。
- DOI:
- 发表时间:
2024 - 期刊:
- 影响因子:4
- 作者:
Magnus Pauly;Ethan White;Mawuli Deegbey;Emmanuel Adu Fosu;Landon Keller;Scott McGuigan;Golnaz Dianat;Eric A. Gabilondo;Jian Cheng Wong;Corban G. E. Murphey;Bo Shang;Hailiang Wang;J. Cahoon;Renato Sampaio;Yosuke Kanai;Gregory N. Parsons;E. Jakubikova;Paul A. Maggard - 通讯作者:
Paul A. Maggard
All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals
用于具有数字原子中心轨道的分子中性激发的全电子从头 Bethe-Salpeter 方程方法
- DOI:
10.1063/1.5123290 - 发表时间:
2020 - 期刊:
- 影响因子:4.4
- 作者:
Chi Liu;Jan Kloppenburg;Yi Yao;Xinguo Ren;Heiko Appel;Yosuke Kanai;Volker Blum - 通讯作者:
Volker Blum
All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals
- DOI:
https://doi.org/10.1063/1.5123290 - 发表时间:
2020 - 期刊:
- 影响因子:
- 作者:
Chi Liu;Jan Kloppenburg;Yi Yao;Xinguo Ren;Heiko Appel;Yosuke Kanai;Volker Blum - 通讯作者:
Volker Blum
Dependence of hot electron transfer on surface coverage and adsorbate species at semiconductor-molecule interfaces.
热电子转移对半导体分子界面表面覆盖度和吸附物质的依赖性。
- DOI:
10.1039/c7cp07247c - 发表时间:
2018 - 期刊:
- 影响因子:0
- 作者:
Lesheng Li;Yosuke Kanai - 通讯作者:
Yosuke Kanai
Yosuke Kanai的其他文献
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{{ truncateString('Yosuke Kanai', 18)}}的其他基金
Collaborative Research: DMREF: Hybrid Materials for Superfluorescent Quantum Emitters
合作研究:DMREF:超荧光量子发射器的混合材料
- 批准号:
2323804 - 财政年份:2023
- 资助金额:
$ 37.27万 - 项目类别:
Standard Grant
Collaborative Research: Elements: GPU-accelerated First-Principles Simulation of Exciton Dynamics in Complex Systems
合作研究:要素:复杂系统中激子动力学的 GPU 加速第一性原理模拟
- 批准号:
2209858 - 财政年份:2022
- 资助金额:
$ 37.27万 - 项目类别:
Standard Grant
First-Principles Simulation of Quantized Charge Transport in Extended Systems
扩展系统中量子化电荷传输的第一性原理模拟
- 批准号:
1954894 - 财政年份:2020
- 资助金额:
$ 37.27万 - 项目类别:
Standard Grant
Collaborative Research: NSCI: SI2-SSE: Time Stepping and Exchange-Correlation Modules for Massively Parallel Real-Time Time-Dependent DFT
合作研究:NSCI:SI2-SSE:大规模并行实时瞬态 DFT 的时间步进和交换相关模块
- 批准号:
1740204 - 财政年份:2017
- 资助金额:
$ 37.27万 - 项目类别:
Standard Grant
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