Experimental and theoretical studies into molecular photodynamics on the ultrafast dynamics

超快动力学分子光动力学的实验和理论研究

基本信息

  • 批准号:
    2890140
  • 负责人:
  • 金额:
    --
  • 依托单位:
  • 依托单位国家:
    英国
  • 项目类别:
    Studentship
  • 财政年份:
    2023
  • 资助国家:
    英国
  • 起止时间:
    2023 至 无数据
  • 项目状态:
    未结题

项目摘要

Over the last few decades, developments in sub-picosecond laser technologies, especially at free-electron laser (FEL) facilities, have allowed for an increasingly accessible means of exploring the ultrafast photo-initiated dynamics of various small molecules in the gas-phase. In particular, utilising ultrafast lasers in pump-probe experiments has led to the concept of a "molecular movie", which encompasses following molecular dynamics on timescales as short as a few femtoseconds. Through developing comprehensive quantum molecular structure and trajectory theories for such experiments, experimental outcomes of such dynamical experiments are sought to be rationalised. However, the time taken to perform quantum chemical calculations at a desired level of accuracy often scales exponentially with the size and number of degrees of freedom in a chemical system. Hence, developing algorithms which maximise the accuracy of quantum chemical calculations yet which correspondingly minimise the run-time remains an important research theme in theoretical chemistry. Further to this, there often remains the need to synthesise the results of theoretical calculations with experimentally determined parameters for a given experiment so as to allow for a direct comparison between theory and experiment. The aim of this project is to develop and implement existing quantum chemical methods in order to study the ultrafast molecular dynamics of select small chemical systems. Another main focus will be developing a means of using theory and a knowledge of experimental setup to predict experimental parameters which can be measured at experiments to be conducted on such molecules at ultrafast laser facilities. Specifically, integrating theory with the outcomes of a set of experiments called Coulomb explosion imaging (CEI) experiments will be a focus of this work; this is something which has not yet been achieved at a considerable depth of theory. CEI experiments involve the rapid fragmentation of a highly-charged precursor ion; fragments are then detected spatially and temporally according to their mass-to-charge ratios by two-dimensional detector, where the radius of an ion detected within a given time-interval on the detector is indicative of its velocity within the detector plane. This project will also involve taking part in running and acquiring data from CEI experiments at facilities such as the Artemis laser facility in Oxfordshire. This project falls within the EPSRC Physical Sciences Research area.
在过去的几十年里,亚皮秒激光技术的发展,特别是在自由电子激光(FEL)设施,已经允许越来越容易获得的手段来探索各种小分子在气相中的超快光引发动力学。特别是,利用超快激光泵浦探测实验导致了“分子电影”的概念,其中包括以下分子动力学的时间尺度短到几个飞秒。通过发展全面的量子分子结构和轨道理论,这样的动力学实验的实验结果是合理的。然而,以期望的精度水平执行量子化学计算所花费的时间通常与化学系统中自由度的大小和数量成指数级。因此,开发最大限度地提高量子化学计算精度但相应地最小化运行时间的算法仍然是理论化学中的一个重要研究主题。除此之外,通常仍然需要将理论计算的结果与给定实验的实验确定的参数进行综合,以便允许理论与实验之间的直接比较。该项目的目的是发展和实施现有的量子化学方法,以研究选定的小化学系统的超快分子动力学。另一个主要重点将是开发一种方法,利用理论和实验设置的知识来预测实验参数,这些参数可以在超快激光设施中对这些分子进行实验时测量。具体来说,将理论与一组称为库仑爆炸成像(CEI)实验的结果相结合将是这项工作的重点;这是尚未在相当深入的理论中实现的。CEI实验涉及高电荷前体离子的快速碎裂;然后通过二维检测器根据其质荷比在空间和时间上检测碎片,其中在检测器上的给定时间间隔内检测到的离子的半径指示其在检测器平面内的速度。该项目还将涉及参与运行和获取CEI在牛津郡Artemis激光设施等设施的实验数据。该项目属于EPSRC物理科学研究领域的福尔斯。

项目成果

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其他文献

吉治仁志 他: "トランスジェニックマウスによるTIMP-1の線維化促進機序"最新医学. 55. 1781-1787 (2000)
Hitoshi Yoshiji 等:“转基因小鼠中 TIMP-1 的促纤维化机制”现代医学 55. 1781-1787 (2000)。
  • DOI:
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  • 影响因子:
    0
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LiDAR Implementations for Autonomous Vehicle Applications
  • DOI:
  • 发表时间:
    2021
  • 期刊:
  • 影响因子:
    0
  • 作者:
  • 通讯作者:
生命分子工学・海洋生命工学研究室
生物分子工程/海洋生物技术实验室
  • DOI:
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    0
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吉治仁志 他: "イラスト医学&サイエンスシリーズ血管の分子医学"羊土社(渋谷正史編). 125 (2000)
Hitoshi Yoshiji 等人:“血管医学与科学系列分子医学图解”Yodosha(涉谷正志编辑)125(2000)。
  • DOI:
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    0
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Effect of manidipine hydrochloride,a calcium antagonist,on isoproterenol-induced left ventricular hypertrophy: "Yoshiyama,M.,Takeuchi,K.,Kim,S.,Hanatani,A.,Omura,T.,Toda,I.,Akioka,K.,Teragaki,M.,Iwao,H.and Yoshikawa,J." Jpn Circ J. 62(1). 47-52 (1998)
钙拮抗剂盐酸马尼地平对异丙肾上腺素引起的左心室肥厚的影响:“Yoshiyama,M.,Takeuchi,K.,Kim,S.,Hanatani,A.,Omura,T.,Toda,I.,Akioka,
  • DOI:
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    0
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{{ truncateString('', 18)}}的其他基金

An implantable biosensor microsystem for real-time measurement of circulating biomarkers
用于实时测量循环生物标志物的植入式生物传感器微系统
  • 批准号:
    2901954
  • 财政年份:
    2028
  • 资助金额:
    --
  • 项目类别:
    Studentship
Exploiting the polysaccharide breakdown capacity of the human gut microbiome to develop environmentally sustainable dishwashing solutions
利用人类肠道微生物群的多糖分解能力来开发环境可持续的洗碗解决方案
  • 批准号:
    2896097
  • 财政年份:
    2027
  • 资助金额:
    --
  • 项目类别:
    Studentship
A Robot that Swims Through Granular Materials
可以在颗粒材料中游动的机器人
  • 批准号:
    2780268
  • 财政年份:
    2027
  • 资助金额:
    --
  • 项目类别:
    Studentship
Likelihood and impact of severe space weather events on the resilience of nuclear power and safeguards monitoring.
严重空间天气事件对核电和保障监督的恢复力的可能性和影响。
  • 批准号:
    2908918
  • 财政年份:
    2027
  • 资助金额:
    --
  • 项目类别:
    Studentship
Proton, alpha and gamma irradiation assisted stress corrosion cracking: understanding the fuel-stainless steel interface
质子、α 和 γ 辐照辅助应力腐蚀开裂:了解燃料-不锈钢界面
  • 批准号:
    2908693
  • 财政年份:
    2027
  • 资助金额:
    --
  • 项目类别:
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Field Assisted Sintering of Nuclear Fuel Simulants
核燃料模拟物的现场辅助烧结
  • 批准号:
    2908917
  • 财政年份:
    2027
  • 资助金额:
    --
  • 项目类别:
    Studentship
Assessment of new fatigue capable titanium alloys for aerospace applications
评估用于航空航天应用的新型抗疲劳钛合金
  • 批准号:
    2879438
  • 财政年份:
    2027
  • 资助金额:
    --
  • 项目类别:
    Studentship
Developing a 3D printed skin model using a Dextran - Collagen hydrogel to analyse the cellular and epigenetic effects of interleukin-17 inhibitors in
使用右旋糖酐-胶原蛋白水凝胶开发 3D 打印皮肤模型,以分析白细胞介素 17 抑制剂的细胞和表观遗传效应
  • 批准号:
    2890513
  • 财政年份:
    2027
  • 资助金额:
    --
  • 项目类别:
    Studentship
CDT year 1 so TBC in Oct 2024
CDT 第 1 年,预计 2024 年 10 月
  • 批准号:
    2879865
  • 财政年份:
    2027
  • 资助金额:
    --
  • 项目类别:
    Studentship
Understanding the interplay between the gut microbiome, behavior and urbanisation in wild birds
了解野生鸟类肠道微生物组、行为和城市化之间的相互作用
  • 批准号:
    2876993
  • 财政年份:
    2027
  • 资助金额:
    --
  • 项目类别:
    Studentship

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