Reverse micelles (RMs) are recognized as a paradigm of molecular self-assembly and used in a variety of applications, such as chemical synthesis and molecular structure refinement. Nevertheless, many fundamental properties including their equilibrium size distribution, internal structure, and mechanism of self-assembly remain poorly understood. To provide an enhanced microscopic understanding of the assembly process and resulting structural distribution, we perform multiple nonequilibrium molecular dynamics simulations of dioctyl sulfosuccinate sodium salt (AOT) RM assembly, quantifying RM size, water core structure, and dynamics. Rapid assembly of smaller RM from a random mixture is observed to establish a constant AOT water loading within a nanosecond consistent with a diffusion-adsorption mechanism validated through the Monte-Carlo simulation of a model system. The structure of RM water cores and RM molecular volume during RM assembly is characterized during the AOT assembly process. A moment-closure equation is developed from a novel master equation model to elucidate the elementary events underlying the AOT selfassembly process. The resulting kinetic model is used to explore the role of monomer addition and dissociation, RM association and dissociation, and RM collision-induced exchange, all dependent on average RM size, which provides fundamental insight regarding the mechanisms and time scales for AOT RM self-assembly. The nascent dynamics that rapidly establish water loading, intermediate time scales of RM fusion, and longer time scale dynamics of inter-RM exchange essential in establishing the equilibrium condition are quantified through these kinetic models. Overall, this work provides insight into AOT RM self-assembly and provides a general theoretical framework for the analysis of the molecular self-assembly dynamics and mechanism.

In this work, the reaction kinetics of betaine synthesis were investigated. Specifically, an integral method was used to analyze the experimental data of the amidation reaction over the temperature range of 413.15–453.15 K and the data of the quaternization reaction over the temperature range of 348.15–368.15 K. The 2 reaction steps were shown to match the second‐order bimolecular kinetics model, and their equations could be deduced from the experimental data at different temperatures. The activation energy, Ea, and the pre‐exponential factor, A, were obtained from the equilibrium constant at different temperatures using the Arrhenius equation. For the 2 reactions, the activation energies were 31.68 and 47.03 kJ mol−1, respectively, and the preexponential factors were 26.99 and 4.07 × 104. Over the tested temperature range, the kinetic model equations were verified by comparing the additional experimental data with the theoretical values. This study provides a theoretical basis for the continuous production of palmitamidopropyl betaine.