Code and Data for “Strategies for decarbonizing natural gas with electrosynthesized methane”

Natural gas supplies nearly a quarter of the world's energy and is growing faster than any other energy source. One pathway to reduce the CO2 emission intensity of natural gas without transitioning end-use infrastructure is to synthesize a natural gas substitute from CO2 and renewable energy via electrochemical CO2 reduction. To improve the economic viability of electrogas, this work examines the possibility of using electrolyzer products without downstream separation. We quantify the electrolyzer performance needed to replicate the key heating value, safety, and emissions characteristics of natural gas. We find that, except in the case of unrealistically high device performance, directly synthesized electrogas is unable to reproduce all necessary properties of natural gas. We discover, however, a range of safe and low-emitting electrogas compositions likely achievable with current technology which can be blended with natural gas to reduce its CO2 intensity while retaining sufficient heating value., This repository contains code and resultant datasets for “Strategies for decarbonizing natural gas with electrosynthesized methane” published in Cell Reports Physical Science summarized above. Code includes functions to calculate key combustion characteristics of electrogas and natural gas including Wobbe index, flammability limits, flame speed, ignition temperature, and nitrous oxides (NOx), CO and soot emissions. These combustion characteristics are calculated for potential electrogases as a function of device performance and also for a sampling of potential natural gases through a Monte Carlo study. Scripts are also included which reproduce the figures found in the manuscript and supplemental information. Finally, this repository contains the datasets generated by these scripts as well as input tables and chemical mechanism files. See 1_README.txt for more information on individual files as well as the packages required to run scripts., Note that the 'Original Format' should be downloaded rather than the 'Archival Format' to maintain compatibility for the flammability limit calculations.天然气（Natural gas）供应了全球近四分之一的能源，且增长速度远超其他所有能源类型。在无需改造终端用能基础设施的前提下，降低天然气二氧化碳（CO₂）排放强度的可行路径之一，是通过电化学CO₂还原反应（electrochemical CO₂ reduction），以CO₂与可再生能源为原料合成天然气替代品。为提升电合成天然气（electrogas）的经济可行性，本研究探讨了不经过下游分离直接使用电解槽产物的可能性。我们量化了复刻天然气关键热值、安全特性与排放特征所需的电解槽性能参数。研究发现，除非达到极不现实的高设备性能水平，否则直接合成的电合成天然气无法完全复刻天然气的全部必要属性。不过我们发现，在当前技术可实现的范围内，存在一系列安全且低排放的电合成天然气组分，可与天然气掺混以降低其碳排放强度，同时保留足够的热值。 本仓库包含上文所述发表于《细胞报告-物理科学（Cell Reports Physical Science）》的论文《利用电合成甲烷脱碳天然气的策略（Strategies for decarbonizing natural gas with electrosynthesized methane）》配套的代码与生成数据集。代码包含用于计算电合成天然气与天然气关键燃烧特性的函数，涵盖沃泊指数（Wobbe index）、可燃极限（flammability limits）、火焰传播速度（flame speed）、点火温度（ignition temperature），以及氮氧化物（NOₓ）、一氧化碳（CO）与烟尘（soot）排放特性。我们针对不同设备性能参数下的潜在电合成天然气，以及通过蒙特卡洛（Monte Carlo）研究采样得到的多种潜在天然气组分，计算了上述燃烧特性。仓库中还包含用于复现论文正文与补充材料中所有图表的脚本。此外，本仓库还包含上述脚本生成的数据集、输入参数表与化学机理文件。如需了解各文件详情以及运行脚本所需的依赖包，请参阅1_README.txt。 请注意，若要保证可燃极限计算的兼容性，应下载「原始格式（Original Format）」而非「存档格式（Archival Format）」。