This thesis investigates several issues in data and computation modeling for scientific problem solving environments (PSEs). A PSE is viewed as a software system that provides (i) a library of simulation components, (ii) experiment management, (iii) reasoning about simulations and data, and (iv) problem solving abstractions. Three specific ideas, in functionalities (ii)-(iv), form the contributions of this thesis. These include the EMDAG system for experiment management, the BSML markup language for data interchange, and the use of data mining for conducting non-trivial parameter studies. This work emphasizes data modeling and management, two important aspects that have been largely neglected in modern PSE research. All studies are performed in the context of S4W, a sophisticated PSE for wireless system design. / Master of Science