The structure and dynamics of methylammonium formate (MAF), methylamine (MA) and formic acid (FOR) in aqueous solution were investigated by employing classical molecular dynamics simulations. We explored the fundamental difference between charged and their corresponding conjugate neutral forms towards interactions with water molecules. Structural properties were investigated by calculating radial distribution functions, spatial distribution functions, and combined distribution functions. These properties reveal that water molecules approach the solutes in a specific direction. The hydrogen bonds formed by ionic species are stronger as compared to the neutral molecules. MA interacts through its nitrogen atom mainly whereas MAM interacts through its acidic hydrogen atoms. Dynamic properties were investigated by continuous and forward hydrogen bond lifetimes of all possible pairs as well as residence times calculated from respective autocorrelation functions. Dynamics become slow in ionic environments and profound differences in dynamics are found in case of concentrated solutions as compared to dilute solutions.

通过经典的分子动力学模拟研究了甲酸甲酯铵（MAF），甲胺（MA）和甲酸（FOR）的结构和动力学。我们探讨了带电及其相应的共轭中性形式与水分子相互作用的根本区别。通过计算径向分布函数，空间分布函数和组合分布函数来研究结构特性。这些性质表明，水分子在特定方向上接近溶质。与中性分子相比，由离子物质形成的氢键更强。MA主要通过其氮原子相互作用，而MAM则通过其酸性氢原子相互作用。通过所有可能的对的连续和正向氢键寿命以及根据各自的自相关函数计算出的停留时间来研究动力学性质。在离子环境中动力学变慢，并且与稀释溶液相比，在浓缩溶液的情况下发现动力学的巨大差异。