Sample simulation files for "A New Force Field for OH⁻ for Computing Thermodynamic and Transport Properties of H₂ and O₂ in Aqueous NaOH and KOH Solutions"
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资源简介：
Sample simulations files used for publication titled "A New Force Field for OH⁻ for Computing Thermodynamic and Transport Properties of H₂ and O₂ in Aqueous NaOH and KOH Solutions". Please read the README files for more information and refer to the main manuscript for more details: https://pubs.acs.org/doi/10.1021/acs.jpcb.2c06381
本示例模拟文件配套于题为《用于计算氢氧化钠（NaOH）与氢氧化钾（KOH）水溶液中氢气（H₂）和氧气（O₂）热力学及传输性质的氢氧根离子（OH⁻）新型分子力场（Force Field）》的已发表论文。详细信息请查阅README文件，更多细节可参考主文稿：https://pubs.acs.org/doi/10.1021/acs.jpcb.2c06381
提供机构：
Blazquez, Samuel; Moultos, Othonas A; Dey, Poulumi; Vega, Carlos; Rahbari, Ahmadreza
创建时间：
2023-02-01
