Multiscale Modeling in Advanced Materials Research: Challenges, Novel Methods, and Emerging Applications
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in Advanced Materials Research: Challenges, Novel Methods, and Emerging Applications
Juan J. de Pablo and William A. Curtin, Guest Editors Abstract The concept of multiscale modeling embodies the idea that a comprehensive description of a material will require an understanding over multiple time and length scales. A multiscale model requires that descriptions at all levels be consistent with each other, which can be particularly demanding for advanced materials and complex fluids. For crystalline materials, emerging modeling approaches have married smalland intermediate-scale descriptions in a highly effective manner, but challenges remain at long time and length scales. For soft materials, such as polymers or liquid crystals, modeling techniques have adopted a more or less systematic coarse-graining approach, in which atomic and molecular details are gradually blurred as one seeks to describe longer length scales. This approach presents its own brand of challenges. And, in spite of rapid advances, entire classes of materials, including amorphous glasses, foams, and gels, have resisted attempts to describe their structure and dynamics over long and relevant length and time scales. This issue of MRS Bulletin covers some areas of materials modeling in which enormous advances have been made, but which continue to raise intriguing questions and formidable challenges.
Introduction Rational design of advanced materials for demanding applications continues to be one of the primary aims of materials research. The concept of “materials by design” has gradually gained acceptance in the materials science and engineering communities, and with that acceptance, the field of materials modeling has tackled increasingly daunting problems. That emboldened attitude has led to a whirl-
wind of activity in the area of multiscale modeling and to scientific advances that even for the expert have been difficult to digest. For hard materials, available methods have matured to the point where increasingly comprehensive calculations can be performed to address subtle questions about relations between chemistry, structure, and material behavior. But among all the excitement, entire
MRS BULLETIN • VOLUME 32 • NOVEMBER 2007 • www/mrs.org/bulletin
classes of materials have resisted attempts by modelers to reveal their secrets. In the particular case of soft materials (e.g., polymeric glasses and melts, biological macromolecules), widely used modeling approaches require enormous leaps of faith, and well-founded theoretical frameworks for the development of multiscale modeling strategies are only now beginning to emerge. For this issue of MRS Bulletin, we have identified five areas of materials modeling in which enormous advances have been made but which continue to raise intriguing questions and formidable challenges. These five areas are by no means comprehensive, and they represent only a thin slice of the materials modeling community. They do provide, however, a relatively broad overview of current thinking and emerging trends, and they o
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