Adjoint design sensitivity analysis of constant temperature molecular dynamics

作者：Jang Hong Lae; Cho Seonho^*

来源：International Journal of Mechanics and Materials in Design, 2017, 13(2): 243-252.

DOI：10.1007/s10999-015-9330-1

• Molecular dynamics
• Adjoint variable method
• Transient dynamic sensitivity
• Nose-Hoover thermostat
• Time reversibility

In this research, we proposed an efficient design sensitivity analysis (DSA) method for constant temperature molecular dynamics (MD). A Nose-Hoover thermostat is utilized to represent the possible state of a system that is in thermal equilibrium using a heat bath to maintain temperature constant. The design sensitivity of general performance measures is derived using an adjoint variable method. Since the adjoint system is path-dependent and derived in the form of a terminal value problem, the path of original MD analysis should be kept to be used with in the adjoint sensitivity computation. The time reversibility of the MD system with Nose-Hoover thermostat is investigated. The accuracy and efficiency of the developed adjoint DSA method are verified through demonstrative numerical examples.

• 出版日期2017-6