research.md.1

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title: Research
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- # Accelerated Molecular Dynamics

**We develop the methodology for dramatically accelerating the ReaxFF reactive force field based reactive molecular dynamics simulations through use of the bond boost concept, which we validate for describing hydrogen combustion.**

- # Carbon Dioxide Reduction
{% include image.html url="/images/co2.png" caption="Carbon dioxide reduction on Cu(100)" width=300 align="right" %}
**A critical step towards rational design of new catalysts that achieve selective and efficient reduction of carbon dioxide to specific hydrocarbons and oxygenates is to determine the detailed reaction mechanism including kinetics and product selectivity as a function of pH and applied potential for known systems. To accomplish this we apply ab initio molecular dynamics free energy calculation for the water/Cu(100) system with explicit solvent to determine the kinetics and pathways for major products (ethylene and methane) and minor products (ethanol, glyoxal, glycoladehyde, ethylene glycol, acetaldehyde, ethane and methanol).**

- # Oxygen Reduction Reaction

**The sluggish Oxygen Reduction Reaction (ORR) is a major impediment to economical use of fuel cells in transportation.**
**However, the reaction mechanism of ORR is still far from clear.**
**Here, we explored the full ORR reaction mechanism for Pt(111) based on ab initio molecular dynamics free energy calculations including explicit water.**