School of Chemistry, Monash University, Wellington Rd, Clayton, 3800 VIC, Australia.
Phys Chem Chem Phys. 2011 Mar 14;13(10):4189-207. doi: 10.1039/c0cp02315a. Epub 2011 Jan 31.
Ionic liquids have attracted a substantial amount of interest as replacement of traditional electrolytes in high efficiency electrochemical devices for generation and storage of energy due to their superior physical and chemical properties, especially low volatility and high electrochemical stability. For enhanced performance of the electrochemical devices ionic liquids are required to be highly conductive and low viscous. Long-range Coulomb and short-range dispersion interactions between ions affect physical and chemical properties of ionic liquids in a very complex way, thus preventing direct correlations to the chemical structure. Considering a vast combination of available cations and anions that can be used to synthesize ionic liquids, development of predictive theoretical approaches that allow for accurate tailoring of their physical properties has become crucial to further enhance the performance of electrochemical devices such as lithium batteries, fuel and solar cells. This perspective article gives a thorough overview of current theoretical approaches applied for studying thermodynamic (melting point and enthalpy of vapourisation) and transport (conductivity and viscosity) properties of ionic liquids, emphasizing their reliability and limitations. Strategies for improving predictive power and versatility of existing theoretical approaches are also outlined.
离子液体因其优越的物理化学性质，尤其是低挥发性和高电化学稳定性，已引起人们极大的兴趣，有望替代传统电解质，用于高效电化学器件中能量的产生和存储。为了提高电化学器件的性能，离子液体需要具有高导电性和低粘性。离子之间的长程库仑和短程色散相互作用以非常复杂的方式影响离子液体的物理化学性质，从而阻止了与化学结构的直接关联。考虑到可用于合成离子液体的大量可用阳离子和阴离子的组合，开发能够精确调整其物理性质的预测性理论方法对于进一步提高锂离子电池、燃料电池和太阳能电池等电化学器件的性能变得至关重要。本文全面综述了目前用于研究离子液体热力学（熔点和蒸发热）和输运性质（电导率和粘度）的理论方法，强调了它们的可靠性和局限性。还概述了提高现有理论方法的预测能力和通用性的策略。
