Atomic Level Simulations of Molecular Rotors

Atomic Level Simulations of Molecular Rotors
Date & Time: 
Wednesday, April 4, 2018 - 14:00 to 15:00
Ruiqin Zhang, City University of Hong Kong
Room 264, Geography Building, 3663 Zhongshan Road North, Shanghai


Molecular motors with particular structures can transfer certain input energy into orderly intramolecular motion under artificial controls and thus have potential applications in many fields, such as sustainable energy development and medical care devices. To facilitate appropriate molecular motor designs, we present a straightforward method that is based on atomistic quantum mechanics calculations, namely through vector summation of the torque acting on each atom and projected onto the rotational axis, so as to optionally inspect the impact of a certain part within a motor on the unidirectional rotation with explicit rotation direction and magnitude. A few examples will be given as demonstrations of the effectiveness of the approach. Our computational approach can in general provide insights into the unidirectional rotation ability of many molecules and help to theoretically screen or modify them in advance of experiments.


Ruiqin Zhang, Professor of Physics, City University of Hong Kong (since 2010). EDUCATION: B.Sc. Physics, Shandong University (1983); Ph.D. Physical Chemistry, Shandong University (1992). HONORS & AWARDS: Third-class State Natural Science Award of China (1997); First-class Award of Scientific and Technological Development of China (1997); Friedrich Wilhelm Bessel Research Award of the Alexander von Humboldt Foundation (2004); Second-class State Natural Science Award of China (2005); Visiting Professorship, Université Pierre & Marie Curie‐Paris 6 (October 2014). RESEARCH: computational chemistry and physics, chemical physics, condensed matter physics, surface science, materials chemistry and physics, with recent focus on interactions of low-dimensional systems with chemical and biological molecules aiming to promote their applications in energy-related, chemical, biological, medical, and environmental areas, as well as developments of related theories and methods.


Bi-Weekly Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai