A theoretical model has been proposed to study the structure and dynamics of aqueous vanadyl sulfate (VOSO₄) solution used in the conventional flow (CF) through cell design operating under varying thermodynamic conditions. Classical molecular dynamics simulations have been carried out for aqueous solutions of vanadyl sulfate (VOSO₄) and sulfuric acid (H₂SO₄) at two different concentrations and temperatures considering the temperature dependent degree of dissociation of sulfuric acid. The MD trajectories are used to study the equilibrium structural, dynamical properties such as viscosity, diffusivity and surface tension of the aqueous solution of vanadyl sulfate (VOSO₄). According to the new model, the cation–cation and cation–anion interaction should be low in order to have a good current density in the conventional flow through cell design and further explains the importance of considering mass transport when designing high energy density redox flow batteries. The model is further validated by calculating the viscosity of each system, individual diffusion coefficient of each ion and by comparing them with the experimental data wherever they are available.

中文翻译：

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常规流通池设计中 VOSO4 水溶液的结构和动力学：分子动力学模拟研究


已经提出了一个理论模型，通过在不同的热力学条件下运行的单元设计来研究常规流动 （CF） 中使用的硫酸钒水溶液 （VOSO₄） 的结构和动力学。考虑到硫酸的温度依赖性解离程度，已经对两种不同浓度和温度下的硫酸钒 （VOSO₄） 和硫酸 （H₂SO₄） 水溶液进行了经典的分子动力学模拟。MD 轨迹用于研究硫酸钒水溶液 （VOSO₄） 的平衡结构、动力学特性，例如粘度、扩散率和表面张力。根据新模型，阳离子-阳离子和阳离子-阴离子相互作用应该很低，以便在常规流通式电池设计中具有良好的电流密度，并进一步解释了在设计高能量密度氧化还原液流电池时考虑质量传递的重要性。通过计算每个系统的粘度、每个离子的单个扩散系数，并将其与可用的实验数据进行比较，进一步验证了该模型。