 |
|
|
|
||||||||||
 |
|||||||||||||
|
|||||||||||||
|
|
|
|
 |
|||
|
CE 530 Molecular Simulation Teaching Assistant: Texts Primary texts There is no textbook for the course. Readings will be assigned from the Text section of this site, and from books listed in this reading list. WWW The web site for this course is http://www.eng.buffalo.edu/~kofke/ce530/ Announcements, assignments, lecture notes, programming codes will be made available at this location. Computer Usage The use of computers is a central element of this course. Much of the lectures will be oriented to the detailed discussion of molecular simulation algorithms, and student teams will be expected to program (at least in part) their own molecular simulations on a computer. Programming instruction will be based on the Java programming language, with heavy reliance on object-oriented programming (OOP) concepts. Object-orientation not only makes programming easier, it facilitates understanding of the basic concepts of molecular simulation. However, experience with OOP (and Java in particular) is not a prerequisite for this course. Instruction will be given in OOP and Java to the extent it is needed. Assignments may be completed using any modern programming language (Fortran, C, C++). However, programming examples will be presented in Java, and a substantial library of Java classes will be available for completing the assignments. The student choosing not to use Java should weigh the effort of reproducing these libraries in their own language, against the (enjoyable) effort involved in learning to program in Java. Course Description Theory, methods, and application of molecular simulation. Elementary statistical mechanics. Molecular modeling. Basic Monte Carlo and molecular dynamics techniques and ensemble averaging. Evaluation of free energies, phase equilibria, interfacial properties, and transport and rate coefficients. Applications to simple and complex fluids and solids. Commercial simulation software. Co-requisite: Graduate-level thermodynamics Assessment: Grading will be based on performance in completing assignments and projects given throughout the semester |
|||
