An integrated Monte Carlo track-structure simulation framework for modeling inter and intra-track effects on homogenous chemistry.
An integrated Monte Carlo track-structure simulation framework for modeling inter and intra-track effects on homogenous chemistry.
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集成的蒙特卡罗轨道结构模拟框架，用于模拟轨道间和轨道内对均质化学的影响。
DOI：
10.1088/1361-6560/acd6d0
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发表时间：
2023
影响因子：
3.5
通讯作者：
Ramos-Méndez,José
中科院分区：
文献类型：
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作者：
D-Kondo,JNaoki;Garcia-Garcia,OmarR;LaVerne,JayA;Faddegon,Bruce;Schuemann,Jan;Shin,Wook-Geun;Ramos-Méndez,José
TOPAS-nBio Monte Carlo轨道结构模拟代码，Geant 4-DNA的包装器，被扩展用于使用吉莱斯皮算法的脉冲和长时间均相化学模拟。方法使用三种不同的测试来评估实现的可靠性及其准确再现已发表的实验结果的能力：（1）具有已知分析解的简单模型，（2）在均相化学阶段期间化学产率的时间演变，以及（3）在纯水中进行辐解模拟，溶解氧浓度范围为10 μM至1 mM，计算100 MeV质子在常规和FLASH剂量率分别为0.286戈伊s-1和500戈伊s-1时的[H2 O2]产额。模拟的化学产率结果进行了比较密切的数据计算使用Kinetiscope软件，也采用了吉莱斯皮algorithm.Main resultsValidation结果在第三次测试同意与实验数据相似的剂量率和氧浓度在一个标准偏差，与最大的1%的差异为常规和FLASH剂量率。总之，新的TOPAS-nBio的实施均匀的长时间化学模拟是能够重建的反应中间体，以下水radialolysis.SignificanceThus，TOPAS-nBio提供了一个可靠的所有功能于一身的物理，物理化学，非均匀，均匀化学模拟和可用于研究的闪光剂量率对辐射化学的影响。
ObjectiveThe TOPAS-nBio Monte Carlo track structure simulation code, a wrapper of Geant4-DNA, was extended for its use in pulsed and longtime homogeneous chemistry simulations using the Gillespie algorithm.ApproachThree different tests were used to assess the reliability of the implementation and its ability to accurately reproduce published experimental results:(1) a simple model with a known analytical solution,(2) the temporal evolution of chemical yields during the homogeneous chemistry stage, and (3) radiolysis simulations conducted in pure water with dissolved oxygen at concentrations ranging from 10 μM to 1 mM with [H 2 O 2] yields calculated for 100 MeV protons at conventional and FLASH dose rates of 0.286 Gy s− 1 and 500 Gy s− 1, respectively. Simulated chemical yield results were compared closely with data calculated using the Kinetiscope software which also employs the Gillespie algorithm.Main resultsValidation results in the third test agreed with experimental data of similar dose rates and oxygen concentrations within one standard deviation, with a maximum of 1% difference for both conventional and FLASH dose rates. In conclusion, the new implementation of TOPAS-nBio for the homogeneous long time chemistry simulation was capable of recreating the chemical evolution of the reactive intermediates that follow water radiolysis.SignificanceThus, TOPAS-nBio provides a reliable all-in-one chemistry simulation of the physical, physico-chemical, non-homogeneous, and homogeneous chemistry and could be of use for the study of FLASH dose rate effects on radiation chemistry.