@article{(Open Science Index):https://publications.waset.org/pdf/16336,
	  title     = {Ab Initio Molecular Dynamics Simulations of Furfural at the Liquid-Solid Interface},
	  author    = {Sanwu Wang and  Hongli Dang and  Wenhua Xue and  Darwin Shields and  Xin Liu and  Friederike C. Jentoft and  Daniel E. Resasco},
	  country	= {},
	  institution	= {},
	  abstract     = {The bonding configuration and the heat of adsorption
of a furfural molecule on the Pd(111) surface were determined by ab
initio density-functional-theory calculations. The dynamics of pure
liquid water, the liquid-solid interface formed by liquid water and the
Pd(111) surface, as well as furfural at the water-Pd interface, were
investigated by ab initio molecular dynamics simulations at finite
temperatures. Calculations and simulations suggest that the bonding
configurations at the water-Pd interface promote decarbonylation of
furfural.
},
	    journal   = {International Journal of Physical and Mathematical Sciences},
	  volume    = {7},
	  number    = {7},
	  year      = {2013},
	  pages     = {1104 - 1107},
	  ee        = {https://publications.waset.org/pdf/16336},
	  url   	= {https://publications.waset.org/vol/79},
	  bibsource = {https://publications.waset.org/},
	  issn  	= {eISSN: 1307-6892},
	  publisher = {World Academy of Science, Engineering and Technology},
	  index 	= {Open Science Index 79, 2013},
	}