The Computational Materials Design Facility (CMDF): A powerful framework for multi-paradigm multi-scale simulations

An Integrated Framework for Multi - Scale Materials Simulation and Design

In this paper, we describe initial results of an ongoing research activity involving materials scientists, computer scientists, mathematicians, and physicists from academia, industry and a national laboratory. The present work aims to develop a set of integrated computational tools to predict the relationships among chemistry, microstructure and mechanical properties of multicomponent materials...

A Computational Framework for Multi-Scale Simulations of Weakly Ionized Plasmas

Multi-objective evolutionary algorithms for a preventive healthcare facility network design

Preventive healthcare aims at reducing the likelihood and severity of potentially life-threatening illnesses by protection and early detection. In this paper, a bi-objective mathematical model is proposed to design a network of preventive healthcare facilities so as to minimize total travel and waiting time as well as establishment and staffing cost. Moreover, each facility acts as M/M/1 queuin...

Rosetta:MSF: a modular framework for multi-state computational protein design

Computational protein design (CPD) is a powerful technique to engineer existing proteins or to design novel ones that display desired properties. Rosetta is a software suite including algorithms for computational modeling and analysis of protein structures and offers many elaborate protocols created to solve highly specific tasks of protein engineering. Most of Rosetta's protocols optimize sequ...

Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes

Dramatically improving the performance of fuel cell systems with their complex heterogeneous structures involving electrocatalysts, proton conducting membrane, reactant, and interfaces between them requires understanding the fundamental chemical, electrochemical, and physical phenomena at the heart of these complex materials and relating these fundamentals to the properties and performance of t...