Penn State

Research: Computation and Modeling

Nanoscale Computation and Simulation at Penn State

Nanoscale computation at Penn State bridges the gap between theoretical science and empirical experimentation.


Engineering professor Eric Mockensturm and physicist Vincent Crespi talk about using computation tools to take nanoscience from theory to functional devices.

Starting with a complete, empirically proven, mathematical model of a given material, computation and simulation facilitate comparative testing of theoretical predictions as well as the deeper understanding of experimental results. Nanoscale computation is of particular value for exploring phenomena that occur in extreme or complex environmental conditions, such as high temperatures or body fluids. It also permits investigation of molecular and sub-atomic events that are too fast or too slow for experimental approaches. Perhaps of greatest importance for nanotechnology, computation and simulation permit comparisons between a given material's properties at macroscale with those at nanoscale, which sometimes shift in useful but unpredictable ways. The relative ease of the computer simulation of large and complex sets of variables serves to ensure the experimental expediency, efficiency and efficacy of nanoscale research projects at the university.

Computational modeling of nanoscale phenomena is intimately linked to Penn State's large array of some of the world's most powerful probe microscopes and other ultra- sensitive instruments, some of which are capable of resolving sub-atomic objects smaller than one-thousandth of a nanometer in size.

In addition to a full complement of nanoscale sensing and detection instruments, the Materials Simulation Center at Penn State provides a wide range of simulation software and visualization tools that allows scientists to reiteratively compute, model and simulate their research. Computer facilities include a wide variety of platforms and configurations, from single-user stations and software systems, to multi-node computational networks, to supercomputer arrays.

In collaboration with the Georgia Institute of Technology, the University's Center for Computational Materials Design attracts interdisciplinary groups of faculty, students and industrial partners in materials science, systems design, computer science and applied mathematics. Intercollegiate relationships such as this, along with Penn State's established culture of interdisciplinary collaboration, serve to invigorate the routine incorporation of computation and simulation into the scientific method in the University's many nanotechnology research projects.


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Related Institutes & Centers

Center for Computational Materials Design

Materials Simulation Center

Institute for CyberScience


Faculty: Computation and Modeling

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