**Part 4**

**Dynamics of Molecules on Surfaces** 

24 Will-be-set-by-IN-TECH

252 Molecular Dynamics – Theoretical Developments and Applications in Nanotechnology and Energy

Smith, W. & Forester, T. (1996). Dl\_poly\_2.0: A general-purpose parallel molecular dynamics

Supulver, K., Bridges, F. & Lin, D. (1995). The coefficient of restitution of ice particles in

Tabor, D. (1948). A simple theory of static and dynamic hardness, *Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences* 192(1029): 247–274.

Tsai, Y. & Kolsky, H. (1967). A study of the fractures produced in glass blocks by impact,

Zukas, J., Nicholas, T., Swift, H., Greszczuk, L. & Curran, D. (1982). *Impact Dynamics*, John

URL: *http://rspa.royalsocietypublishing.org/content/192/1029/247.abstract* Tillett, J. (1954). A study of the impact of spheres on plates, *Proceedings of the Physical Society.*

URL: *http://www.sciencedirect.com/science/article/pii/0022509667900166* Zener, C. (1941). The intrinsic inelasticity of large plates, *Phys. Rev.* 59: 669–673.

Zwanzig, R. (2001). *Nonequilibrium Statistical Mechanics*, Oxford University Press.

*Journal of the Mechanics and Physics of Solids* 15(4): 263–278.

URL: *http://link.aps.org/doi/10.1103/PhysRev.59.669*

glancing collisions: Experimental results for unfrosted surfaces, *Icarus* 113: 188–199.

simulation package, *Journal of Molecular Graphics* 14(3): 136 – 141. URL: *http://www.sciencedirect.com/science/article/pii/S0263785596000434* Stock, G., Ghosh, K. & Dill, K. A. (2008). Maximum caliber: A variational approach applied to

two-state dynamics, *J. Chem. Phys.* 128: 194102.

*Section B* 67: 677.

Wiley & Sons Inc.

**13** 

Seda Keskin

*Turkey* 

**Recent Advances in Molecular** 

**in Metal Organic Frameworks** 

**Dynamics Simulations of Gas Diffusion** 

*Koç University, Department of Chemical and Biological Engineering* 

Over approximately the last decade, metal organic framework (MOF) materials have attracted a great deal of attention as a new addition to the classes of nanoporous materials. MOFs, also known as porous coordination polymers (PCPs) or porous coordination networks (PCNs), are hybrid materials composed of single metal ions or polynuclear metal clusters linked by organic ligands through strong coordination bonds. Due to these strong coordination bonds, MOFs are crystallographically well defined structures that can keep their permanent porosity and crystal structure after the removal of the guest species used during synthesis.(Eddaoudi et al., 2000; Li et al., 1999; Rowsell et al., 2005; Yaghi et al., 2003) MOFs typically have low densities (0.2-1 g/cm3), high surface areas (500-4500 m2/g), high porosities and reasonable thermal and mechanical stabilities. This combination of properties has made MOFs interesting materials for a wide range of potential applications, including gas storage, gas separation, catalysis and biomedical applications.(Eddaoudi et al., 2002;

Keskin&Kizilel, 2011; Millward&Yaghi, 2005; Mueller et al., 2006; Pan et al., 2004)

molecules in the pores at 100 bar, 298 K for a bulk gas composition of CH4/H2:5/95.

MOFs have become attractive alternatives to traditional nanoporous materials specifically in gas storage and gas separation since their synthesis can be readily adapted to control pore connectivity, structure and dimension by varying the linkers, ligands and metals in the material.(Düren et al., 2004; Eddaoudi et al., 2002; El-Kaderi et al., 2007) Hundreds of MOF materials with various physical and chemical characteristics have been synthesized to date.(James, 2003; Kitagawa et al., 2004; Uemura et al., 2005; Yaghi et al., 2003) Most of the studies in the literature have focused on a few specific MOF groups such as IRMOFs (isoreticular MOFs)(Eddaoudi et al., 2002), ZIFs (zeolite imidazolate frameworks)(Park et al., 2006), CPOs (coordination polymers of Oslo)(Dietzel et al., 2005; Dietzel et al., 2006), MILs (Materials of the Institute Lavoisier)(Loiseau et al., 2004), CuBTC (Copper 1,3,5 benzenetricarboxylate) (Chui et al., 1999) and Zn(bdc)(ted)0.5 (Zinc 1,4-benzenedicarboxylic acid-triethylenediamine) (Li et al., 1998). As an example Figure 1 shows the unit cell structure of one of the most widely studied MOFs, CuBTC (also known as HKUST-1). The figures from left to right represent an empty CuBTC structure, a CuBTC structure with CH4 molecules in the pores at 100 bar, 298 K and a CuBTC structure with adsorbed CH4 and H2

**1. Introduction** 
