Data: Carbon dioxide removal via weathering of sugarcane mill ash and basalt under different soil conditions

Background: Sugarcane mill ash has been suggested as having high potential for carbon dioxide removal (CDR) via enhanced weathering (EW), but this had not been quantitatively assessed. The aims of this study were to 1) assess the CDR potential of various sugarcane mill ashes via EW, and 2) investigate the impact of soil conditions and mill ash properties on the CDR. This was done by characterising physical and chemical properties of five mill ashes from Australia and simulating CDR via EW using a one-dimensional reactive transport model
This data record contains:
This data includes measurements of the physical and chemical properties of mill ash samples including particle size distribution and morphology, surface elemental composition, total elemental composition, and mineralogy. This data was used to parameterise a modified version of the 1-D reactive transport model (RTM) developed by Kelland et al. (2020) in the geochemical modelling software PHREEQC. Therefore the data also includes R files and PDFs of calculations used to determine model parameters from the measurements of the mill ashes, input files for PHREEQC models in plain text and Microsoft Word format, database files in plain text format, and output files from PHREEQC in CSV and PQO formats. The output CSV files were then analysed to calculate carbon dioxide removal so the data includes those R scripts and derived PDF, CSV, and JPG files of final results. 
Data is grouped into the following:

RCO2 Calculations data – includes inputs (.csv), outputs (.csv), and scripts (.rmd and .pdf) used to calculate RCO2 for the five mill ashes measured in the study (referred to as ‘ICP XRF Results’ or ‘2022 samples’) as well as from measurements of mill ash, ash/mud, and mud published in the literature (referred to as ‘published’ or ‘literature review’)
Chemical Analysis data – includes results of chemical analyses of the five mill ashes conducted in the study including raw data (referred to as ‘AAC results’ where appropriate) and scripts (.rmd) used to generate final figures for the following:

C and N contents (.xlsx)
ICP-AES elemental analysis and LOI (.xlsx)
SEM-EDS images and point elemental estimates (.tif, .txt., .docx, .png)
BET (.pdf), laser particle size (.csv), and geometric surface area measurements and calculations (.rmd, .pdf, .jpg)
TGA measurements (.csv) and calculations (.rmd, .pdf, .jpg)
XRF elemental analysis (.csv)

Reactive Transport Modelling data – includes databases provided with PHREEQC and that used in this study (.dat), PHREEQC model inputs (.txt, .docx) and outputs (.pqo, .txt) for every scenario modelled in the main (referred to as ‘average’ or ‘AV’) and sensitivity (referred to as ‘sensitivity’ or ‘SA’) analyses, and scripts (.rmd, .pdf) to calculate final results (.csv, .jpg) and initial model parameters based on the chemical analysis of the five mill ashes

--//--
Software/equipment used to create/collect the data:
BET: Quantachrome ASiQwin - Automated Gas Sorption Data Acquisition and Reduction version 5.21ICP-AES: Varian Liberty Series IISEM-EDS: Jeol JXA8200 “Superprobe” with EDS and backscatter electron imaging (BEI)TGA: TA STD650 Discovery Series- TGA-DSC (192.168.1.110), TA Instruments Trios v4.2.1.36612XRD: Siemens D5000 Diffractometer (XRD) theta-2 theta goniometer with a copper anode x-ray tubePHREEQC version 3.7.3 for Linux (https://www.usgs.gov/software/phreeqc-version-3) installed on the JCU High Performance ComputerMicrosoft Word from Microsoft 365Notepad++ version 8.1.9.2
Software/equipment used to manipulate/analyse the data:
R version 4.3.1 for Windows 10R Studio version 2023.06.1 Build 524 for Windows 10Microsoft Excel from Microsoft 365

背景：有研究表明，甘蔗厂灰通过强化风化（Enhanced Weathering, EW）实现二氧化碳移除（Carbon Dioxide Removal, CDR）的潜力极高，但此前尚未对该潜力开展定量评估。本研究的目标为：1）通过强化风化评估不同甘蔗厂灰的二氧化碳移除潜力；2）探究土壤条件与厂灰特性对二氧化碳移除效果的影响。研究通过表征澳大利亚5份厂灰样品的物理与化学性质，并利用一维反应迁移模型（Reactive Transport Model, RTM）模拟强化风化过程中的二氧化碳移除来完成上述研究目标。

本数据集包含以下内容：
数据集涵盖甘蔗厂灰样品的物理与化学性质测量数据，具体包括粒径分布、形貌特征、表面元素组成、全元素组成与矿物学特征。上述数据被用于对Kelland等人（2020）开发的一维反应迁移模型的修改版本进行参数化，该模型基于地球化学建模软件PHREEQC构建。因此，数据集还包含用于从厂灰测量结果中推导模型参数的R脚本文件与计算PDF文档，纯文本格式与Microsoft Word格式的PHREEQC模型输入文件，纯文本格式的数据库文件，以及PHREEQC生成的CSV与PQO格式输出文件。后续对输出的CSV文件开展分析以计算二氧化碳移除量，因此数据集还包含用于该分析的R脚本，以及最终结果对应的PDF、CSV与JPG文件。

数据集分为以下类别：
1. RCO2计算数据集：包含用于为本研究中测试的5份厂灰（称为“ICP-XRF结果”或“2022年样品”），以及文献中发表的厂灰、灰/泥混合物与泥样品计算RCO2的输入文件（.csv格式）、输出文件（.csv格式）与脚本文件（.rmd与.pdf格式），其中文献数据称为“已发表数据”或“文献综述数据”。
2. 化学分析数据集：包含本研究中对5份厂灰开展化学分析的结果，包括原始数据（适当时称为“AAC结果”），以及用于生成以下内容的最终图表的脚本文件（.rmd）：碳与氮含量（.xlsx格式）；电感耦合等离子体原子发射光谱（ICP-AES）元素分析与烧失量（LOI，.xlsx格式）；扫描电镜能谱分析（SEM-EDS）图像与点元素估算结果（.tif、.txt、.docx、.png格式）；比表面积测试（BET，.pdf格式）、激光粒径分析（.csv格式）与几何表面积测量及计算结果（.rmd、.pdf、.jpg格式）；热重分析（TGA，.csv格式）与计算结果（.rmd、.pdf、.jpg格式）；X射线荧光光谱（XRF）元素分析结果（.csv格式）。
3. 反应迁移模型数据集：包含PHREEQC自带数据库与本研究使用的数据库（.dat格式），针对主分析（称为“平均”或“AV”分析）与敏感性分析（称为“敏感性”或“SA”分析）中的所有模拟场景的PHREEQC模型输入文件（.txt、.docx格式）与输出文件（.pqo、.txt格式），以及用于基于5份厂灰的化学分析结果计算最终结果（.csv、.jpg格式）与初始模型参数的脚本文件（.rmd、.pdf格式）。

用于生成与采集本数据集的软件与设备：
比表面积测试（BET）：Quantachrome ASiQwin自动化气体吸附数据采集与处理软件5.21版；
电感耦合等离子体原子发射光谱（ICP-AES）：Varian Liberty Series II；
扫描电镜能谱分析（SEM-EDS）：搭载能谱仪与背散射电子成像（BEI）功能的Jeol JXA8200“超探针”；
热重分析（TGA）：TA STD650 Discovery系列TGA-DSC分析仪（IP地址：192.168.1.110），搭配TA Instruments Trios v4.2.1.36612软件；
X射线衍射（XRD）：搭载铜靶X射线管的Siemens D5000衍射仪θ-2θ测角仪；
PHREEQC 3.7.3版（Linux系统），部署于詹姆斯库克大学（JCU）高性能计算集群；
Microsoft 365套件中的Microsoft Word；
Notepad++ 8.1.9.2版。

用于处理与分析本数据集的软件与设备：
适用于Windows 10的R 4.3.1版；
适用于Windows 10的R Studio 2023.06.1 Build 524版；
Microsoft 365套件中的Microsoft Excel。