Accurate models of alkali and halide ions in aqueous solution are necessary for computer simulations of a broad variety of systems. Previous efforts to develop ion force fields have generally focused on reproducing experimental measurements of aqueous solution properties such as hydration free energies and ion-water distribution functions. This dependency limits transferability of the resulting parameters because of the variety and known limitations of water models. We present a solvent-independent approach to calibrating ion parameters based exclusively on crystal lattice properties. Our procedure relies on minimization of lattice sums to calculate lattice energies and interionic distances instead of equilibrium ensemble simulations of dense fluids. The gain in computational efficiency enables simultaneous optimization of all parameters for Li+, Na+, K+, Rb+, Cs+, F-, Cl-, Br-, and I- subject to constraints that enforce consistency with periodic table trends. We demonstrate the method by presenting lattice-derived parameters for the primitive model and the Lennard-Jones model with Lorentz-Berthelot mixing rules. The resulting parameters successfully reproduce the lattice properties used to derive them and are free from the influence of any water model. To assess the transferability of the Lennard-Jones parameters to aqueous systems, we used them to estimate hydration free energies and found that the results were in quantitative agreement with experimentally measured values. These lattice-derived parameters are applicable in simulations where coupling of ion parameters to a particular solvent model is undesirable. The simplicity and low computational demands of the calibration procedure make it suitable for parametrization of crystallizable ions in a variety of force fields.
Famed Bulgarian physicists. I. St. Petroff's Goettingen research of the photostimulated interconversions of color centers in alkali halides: the discovery of the photostimulated aggregation
Accurate electronic excitations for two alkali-halide systems obtained by density-functional theory and verified by multi-configuration self-consistent field calculations
An {\it ab initio} relativistic coupled-cluster theory of dipole and quadrupole polarizabilities: Applications to a few alkali atoms and alkaline earth ions
How Molecular Chiralities of Bis(mandelato)borate Anions affect Their Binding Structures with Alkali Metal Ions and Microstructural Properties in Tetraalkylphosphonium Ionic Liquids
Nanocrystals Heterostructures based on Halide Perovskites and Metal Sulfides
Istituto Italiano di Tecnologia（意大利理工大学）；Università di Genova（热那亚大学）；Universidade de Vigo（维戈大学）；BCMaterials, Basque Center for Materials, Applications, and Nanostructures, UPV/EHU Science Park（巴斯克材料、应用和纳米结构中心，巴斯克国立科技大学科学园）；Ikerbasque Basque Foundation for Science Bilbao（毕尔巴鄂巴斯克科学基金会）
