Molecular Analysis of Electrolyte for Lithium-Air Batteryby MD Simulations

Modeling Nanocomposites for Molecular Dynamics (md) Simulations

Surface tensions in NaCl-water-air systems from MD simulations.

Surface tensions for liquid-vapor (lv), solid-liquid (sl), and solid-vapor (sv) interfaces are calculated from molecular dynamics simulations of the NaCl-water-air system. Three distinct calculation techniques based on thermodynamic properties are used to describe the multicomponent mixtures. Simulations of each bulk phase (including a liquid saturated solution) and various interfaces are carri...

analysis of ruin probability for insurance companies using markov chain

در این پایان نامه نشان داده ایم که چگونه می توان مدل ریسک بیمه ای اسپیرر اندرسون را به کمک زنجیره های مارکوف تعریف کرد. سپس به کمک روش های آنالیز ماتریسی احتمال برشکستگی ، میزان مازاد در هنگام برشکستگی و میزان کسری بودجه در زمان وقوع برشکستگی را محاسبه کرده ایم. هدف ما در این پایان نامه بسیار محاسباتی و کاربردی تر از روش های است که در گذشته برای محاسبه این احتمال ارائه شده است. در ابتدا ما نشا...

Molecular Dynamics simulations of concentrated aqueous electrolyte solutions

Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical conductivity and transport numbers of electrolytes containing monovalent (KCl), divalent (MgCl2), a mixture of both (KCl + MgCl2), and trivalent (LaCl3) cations ha...

Ab initio molecular dynamics simulations of the initial stages of solid-electrolyte interphase formation on lithium ion battery graphitic anodes.

The decomposition of ethylene carbonate (EC) during the initial growth of solid-electrolyte interphase (SEI) films at the solvent-graphitic anode interface is critical to lithium ion battery operations. Ab initio molecular dynamics simulations of explicit liquid EC/graphite interfaces are conducted to study these electrochemical reactions. We show that carbon edge terminations are crucial at th...