Potential energy surface of interaction of two diatomic molecules for air flows simulation

Abstract The dataset contains the potential energy surface (PES) of interaction of two diatomic molecules. Interaction between different pairs of nitrogen and oxygen molecules is considered: N2‒N2, N2‒O2, O2‒O2. The dependence of energy on the angles of mutual orientation of the two molecules are carefully described so that the obtained PES would be suitable for simulating the excitation and relaxation of rotational degrees of freedom in intermolecular collisions in air. For each pair of molecules more than 18000 quantum-mechanical DFT calculations were performed. A multi-particle interaction model was proposed to fit the DFT results with good accuracy. Corresponding force field and its software implementation are attached and one can use it for trajectory molecular dynamics (MD) calculations. Related Publication A detailed description of the data posted here will be presented in the paper: Artem Yakunchikov, Vasily Kosyanchuk, Alexander Kroupnov, Michael Pogosbekian, Ilya Bryukhanov, Aliya Iuldasheva, Potential energy surface of interaction of two diatomic molecules for air flows simulation at intermediate temperatures // Chemical Physics, 536:110850, 2020. https://doi.org/10.1016/j.chemphys.2020.110850 Model code (C++) The described models and force field computation were implemented as a C++ code: C++ class for obtained potential - airpotentials.h Example of use - airlib.cpp Before use, it is necessary to initialize the model from the file: // Model class airpotentials model; // Init model from file model.LoadModelFromFile(\"m1 - N2N2.txt\"); To calculate the energy and forces, it is necessary to call function ComputeEnergy(...) with the coordinates of the atoms and a pointer to the array into which the forces on the atoms will be stored: // Atoms coordinates and forces double x[4][3] = {...}; double f[4][3]; // Energy and forces computation double U = model.ComputeEnergy(x,&f[0][0]); Acknowledgments The research is carried out using the equipment of the shared research facilities of HPC computing resources at Lomonosov Moscow State University and Joint Supercomputer Center of the Russian Academy of Sciences. The research was supported by the Russian Foundation for Basic Research (project № 18-31-20025).# 摘要 本数据集包含双原子分子间相互作用的势能面（Potential Energy Surface, PES）。研究涵盖氮与氧分子的不同组合对：N₂-N₂、N₂-O₂、O₂-O₂。本数据集详细刻画了势能随两分子相对取向角度的变化关系，使得所得势能面可用于模拟空气中分子间碰撞时转动自由度的激发与弛豫过程。针对每一组分子对，均开展了超过18000次量子力学密度泛函理论（Density Functional Theory, DFT）计算。研究提出了多粒子相互作用模型以高精度拟合DFT计算结果，附带了对应的力场及其软件实现代码，可用于分子动力学（Molecular Dynamics, MD）轨迹模拟计算。 # 相关发表论文 本数据集的详细说明将收录于以下论文：Artem Yakunchikov、Vasily Kosyanchuk、Alexander Kroupnov、Michael Pogosbekian、Ilya Bryukhanov、Aliya Iuldasheva，《用于中温气流模拟的双原子分子间相互作用势能面》，发表于*Chemical Physics* 2020年，卷536，文章编号110850。DOI：10.1016/j.chemphys.2020.110850。 # 模型代码（C++） 上述相互作用模型与力场计算均通过C++代码实现：用于生成势能的C++类库为`airpotentials.h`，使用示例代码为`airlib.cpp`。 使用前需从文件中初始化模型： cpp // 声明模型类对象 airpotentials model; // 从文件加载模型 model.LoadModelFromFile("m1 - N2N2.txt"); 若需计算势能与原子受力，需调用`ComputeEnergy(...)`函数，传入原子坐标数组以及用于存储原子受力的数组指针： cpp // 原子坐标与受力数组 double x[4][3] = {...}; double f[4][3]; // 势能与受力计算 double U = model.ComputeEnergy(x, &f[0][0]); # 致谢 本研究依托莫斯科罗蒙诺索夫国立大学高性能计算共享研究设施以及俄罗斯科学院联合超级计算中心的设备开展，并得到俄罗斯基础研究基金会（项目编号：18-31-20025）的资助。