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physics.chem-ph2026
Path Dependence in Alchemical Calculations of Water Chemical Potential in Aqueous Electrolytes
Arlind Kacirani, Betül Uralcan, Amir Haji-Akbari
Accurate calculation of free energies and their derivatives is central to assessing the thermodynamic stability of molecular and particulate systems across length scales. Yet such…
physics.chem-ph2016
Concentration Fluctuations and Capacitive Response in Dense Ionic Solutions
Betul Uralcan, Ilhan A. Aksay, Pablo G. Debenedetti +1
We use molecular dynamics simulations in a constant potential ensemble to study the effects of solution composition on the electrochemical response of a double layer capacitor. We…