Aquifer storage and recovery (ASR) is a particular scheme of artificial recharge of groundwater by injecting fresh water into aquifers and subsequently recovering the stored water during times of peak demand or extended drought. In the era of combating climate change, ASR, as an effective means for water reuse and sustainable management of water resources in concert with the natural environment, represents a huge opportunity for climate change adaptation to mitigate water availability stress.The success of an ASR scheme is quantified by the recovery efficiency (RE), defined as the volume of stored water that can be recovered for supply purposes divided by the total volume injected. It is not uncommon that RE may be significantly lower than 100% because of the water quality changes as a consequence of the mixing between the injected water and native groundwater and the interaction between injected water and soil. Thus, the key of a successful ASR scheme is (1) to select appropriate aquifers and (2) to design optimal operational processes to build up a bubble of injected water with minimized negative impact from such mixing and interaction. To achieve this, this thesis develops an integrated knowledge base with sound interdisciplinary science and understanding of the mixing processes under operational ASR management in aquifers with various hydrogeological conditions. Analytical and numerical modeling are conducted to improve the scientific understanding of mixing processes involved in ASR schemes and to provide specific technical guidance for improving ASR efficiency under complex hydrogeological conditions. (1) An efficient approach is developed to analytically evaluate solute transport in a horizontal radial flow field with a multistep pumping and examine the ASR performance in homogeneous, isotropic aquifer with advective and dispersive transport processes. (2) Numerical and analytical studies are conducted to investigate the efficiency of an ASR system in dual-domain aquifers with mass transfer limitations under various hydrogeological and operational conditions. Simple and effective relationships between transport parameters and ASR operational parameters are derived to quantify the effectiveness and ascertain the potential of ASR systems with mass transfer limitations.(3) Effects of hydrogeological and operational parameters on ASR efficiency are assessed in homogeneous/stratified, isotropic/anisotropic coastal aquifers. Effects of transverse dispersion are particularly investigated in such aquifers.(4) Finally, we test and study an innovative ASR scheme for improving the RE in brackish aquifers: injection through a fully-penetrated well and recovery through a partially-penetrated well.