(436b) Using Molecular Dynamics to Understand Transmission Electron Microscopy

Modern transmission electron microscopy (TEM) enables the imaging of many complex systems (cells, macromolecules, proteins, or nanoparticles) in near-native environments. In order to improve interpretation of TEM images it is necessary to predict features and ideal imaging conditions ahead of time. To this end virtual electron microscopy techniques are needed. We present a combination of molecular dynamic simulations with image simulations and apply this technique to a variety of nanoparticle systems. We initially present PbS nanoparticles under different imaging conditions to validate the methodology. General insight is obtained on the influence of different experimental conditions for image quality.

Furthermore we apply the technique to model Li Ion battery in operation conditions as well as to understand the role of solvation forces on the preferential attachment of nanoparticles in liquid systems.

1. David A. Welch, Roland Faller, James E. Evans, Nigel D. Browning: Simulating Realistic Imaging Conditions For In-Situ Liquid Microscopy Ultramicroscopy 135 36-42 (2013)

2. B. Layla Mehdi, E. Nasybulin, J. Qian, C. Park, David A. Welch, Roland Faller, H. Mehta, W. A. Henderson, W. Xu, C. M.Wang, James E. Evans, J. Liu, J. -G. Zhang, K. T. Mueller, and Nigel D. Browning: �Observation and Quantification of Nanoscale Processes in Lithium Batteries by Operando Electrochemical (S)TEM� Nano Letters 15(3) 2168-2173 (2015)

3. David A. Welch, B. Layla Mehdi, Hannah J. Hatchell, Roland Faller, James E. Evans, Nigel D. Browning: �Using Molecular Dynamics to quantify the electrical double layer and examine the potential for its direct observation in the in-situ TEM� Advanced Structural and Chemical Imaging 1 1 (2015)

4. David A. Welch, Taylor Woehl, Chiwoo Park, Roland Faller, James E. Evans, Nigel D. Browning �Understanding the Role of Solvation Forces on the Preferential Attachment of Nanoparticles in Liquid� ACS Nano 10(1) 181-187 (2016)

5. Ali Esmaieeli Sikaroudi, David A. Welch, Taylor Woehl, Roland Faller, James E. Evans, Nigel D. Browning, Chiwoo Park �Directional Statistics of Preferential Orientations of Two Shapes in Their Aggregate and Its Application to Study Preferential Attachment of Nanoparticles� (submitted)