Contents
Strain Controlling Catalytic Efficiency of Water Oxidation
for Ni 1−x Fe x OOH Alloy . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1
Ester Korkus Hamal and Maytal Caspary Toroker
The Role of Entropy in the Structural Transitions in Zeolitic
Imidazolate Frameworks . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25
Peter I. Ravikovitch
Coarse-Grained Modeling and Simulations of Thermoresponsive
Biopolymers and Polymer Nanocomposites with Specific
and Directional Interactions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 37
Arthi Jayaraman, Arjita Kulshreshtha, Phillip Taylor, and Ammu Prhashanna
Dissipative Particle Dynamics Approaches to Modeling
the Self-Assembly and Morphology of Neutral and Ionic Block
Copolymers in Solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75
Thomas A. Deaton, Fikret Aydin, Nan K. Li, Xiaolei Chu,
Meenakshi Dutt, and Yaroslava G. Yingling
The Statistical Mechanics of Solution-Phase Nucleation: CaCO 3
Revisited . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 101
Evgenii O. Fetisov, Marcel D. Baer, J. Ilja Siepmann,
Gregory K. Schenter, Shawn M. Kathmann, and Christopher J. Mundy
Efficient Sampling of High-Dimensional Free Energy Landscapes:
A Review of Parallel Bias Metadynamics . . . . . . . . . . . . . . . . . . . . . . . . . . . . 123
Sarah Alamdari, Janani Sampath, Arushi Prakash, Luke D. Gibson,
and Jim Pfaendtner
Coarse-Grained Force Fields Built on Atomistic Force Fields . . . . . . . . . . 143
Huai Sun, Liang Wu, Zhao Jin, Fenglei Cao, Gong Zheng, and Hao Huang
vii