Juan J. de Pablo

ON THE STRUCTURE OF MOLECULAR MODELING MONTE CARLO METHODS AND MULTISCALE MODELING 

Much of the interest in multiscale modeling methods is based on the premise that, one day, the behavior of entirely new materials or complex fluids will be 

The development of novel, clever Monte Carlo trial moves for specific systems is a fertile area of research significant advances in our ability to model fluids and materials will result from such efforts. 

While multiscale modeling is still in its infancy, its promise is such that considerable efforts should be devoted to its development in the years to come. A few examples have started to appear in the literature. In the case of solid materials, the challenge of coupling atomistic phenomena (e.g., the tip of a crack) with mechanical behavior (e.g., crack propagation and failure) over macroscopic domains has been addressed by several authors. In the case of fluids, molecular-level structure (e.g., the conformation of DNA molecules in solution) has been 

2 Jendrejack, RM, de Pablo, J. J. Graham, M. D. J. Non-Newton Fluid 2002,108, 123-142. 22jendrejack, R. M. Graham. M. D. de Pablo, J. J. Multiscale simulation of DNA solutions in microfluidic devices, unpublished. 

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Juan J. de Pablo, Department of Chemical Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706 (1)... 

Juan J. de Pablo, Carolina Schebor, Satoshi Ohtake, and Amadeu Sum... 

Orlando Guzman, Sylvain Grollau, Evelina B. Kim, and Juan J. de Pablo... 

Juan J. De Pablo, University of Wisconsin, Madison The Evolution of Structure Modeling 11 00 DISCUSSION... 

Juan J. De Pablo is H. Curler Distinguished Professor of Chemical Engineering at the University of Wisconsin-Madison. He received his B.S. from Universidad Nacional Autonoma de Mexico and his Ph.D. from the University of California at Berkeley. His research interests include thermodynamics, phase... 

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