Himanshu Singh, Ph.D.

Dr. Singh is a senior researcher with the Innovative Software & Research Team. His research experience comes from his doctoral work at Ohio University and postdoctoral appointment at Los Alamos National Laboratory. His industry experience includes working as a Materials and Corrosion Engineer at Reliance Industries Limited.

Publications:

1. Singh, H., Negre, C.F.A., Redondo, A., Perriot, R., “Surface Studies of β-1,3,5,7-Tetranitro-1,3,5,7-Tetrazoctane (β-HMX) and Pentaerythritol Tetranitrate (PETN) from Density Functional Tight-Binding Calculations and Implications on Crystal Shape,” Crystal Growth and Design, Vol. 24 Issue 9, 2024.
2. Negre, C.F.A., Alvarado, A.M., Singh, H., Finkelstein, J.D., Perriot, R.T.A., “Methodology to Generate Crystal-based Molecular Structures for Atomistic Simulations,” Journal of Physics: Condensed Matter, Vol. 35 Number 22, 2023.
3. Singh, H., Sharma, S., “Understanding the Adsorption Behaviour of Corrosion Inhibitors on Metal-Water and Air-Water Interfaces from Molecular Simulations,” Functional Materials for the Oil and Gas Industry, 2023.
4. Singh, H., Sharma, S., “Understanding the Hydration Thermodynamics of Cationic Quaternary Ammonium and Charge-Neutral Amine Surfactants,” Journal of Physical Chemistry B, Vol. 126 Issue 47, 2022.
5. Singh, H., Sharma, S., “Hydration of Linear Alkanes is Governed by the Small Length-Scale Hydrophobic Effect,” Journal of Chemical Theory and Computation, Vol. 18 Issue 6, 2022.
6. Singh, H., Sharma, S., “Determination of Equilibrium Adsorbed Morphologies of Surfactants at Metal-Water Interfaces Using a Modified Umbrella Sampling-Based Methodology,” Journal of Chemical Theory and Computation, Vol. 18 Issue 4, 2022.
7. Singh, H., Sharma, S., “Understanding the Adsorption Morphologies of Quaternary Ammonium-Based Corrosion Inhibitors at Metal-Water Interfaces via Molecular Simulations,” NACE Corrosion, 2021.
8. Singh, H., Sharma, S., “Free Energy Profiles of Adsorption of Surfactant Micelles at Metal Water Interfaces,” Molecular Simulation, Vol. 47, 2020.
9. Singh, H., Sharma, S., “Disintegration of Surfactant Micelles at Metal-Water Interfaces Promotes Their Strong Adsorption,” Journal of Physical Chemistry B, Vol. 123 Issue 11, 2020.
10. Singh, H., Sharma, S., “Designing Corrosion Inhibitors with High Aqueous Solubility and Low Tendency Towards Micellization: A Molecular Dynamics Study,” NACE Corrosion, 2020.
11. Khan, M.R., Singh, H., Sharma, S., Cimatu, K.L.A., “Direct Observation of Adsorption Morphologies of Cationic Surfactants at the Gold Metal-Liquid Interface,” Journal of Physical Chemistry Letters, Vol. 11 Issue 22, 2020.
12. Singh, H., Sharma, S., “Aggregation and Adsorption Behavior of Organic Corrosion Inhibitors Studied Using Molecular Simulations,” NACE Corrosion, 2019.
13. Sharma, S., Singh, H., Ko, X., “A Quantitatively Accurate Theory to Predict Adsorbed Configurations of Linear Surfactants on Polar Surfaces,” Journal of Physical Chemistry B, Vol. 123 Issue 34, 2019.
14. Sharma, S., Ko, X., Kurapati, Y., Singh, H., Nešić, S., “Adsorption Behavior of Organic Corrosion Inhibitors on Metal Surfaces – Some New Insights from Molecular Simulations,” Corrosion, Vol. 75, 2019.

Conference & Training Presentations:

1. “Understanding the Growth of Pentaerythritol Tetranitrate Crystals through Multiscale-Multiphysics Simulations,” presented by H. Singh, C. Negre, and R. Perriot at the ACS Spring Conference, March 17-21, 2024, New Orleans, LA.
2. “Surface Energy Studies of Pentaerythritol Tetranitrate with Density Functional Tight-Binding,” presented by H. Singh, C. Negre, and R. Perriot at the GRC Crystal Growth and Assembly Conference, June 18-23, 2023, Manchester, NH.
3. “Obtaining the Equilibrium Adsorption Morphologies of Surfactant Molecules at Metal-Water Interfaces through Advanced Molecular Dynamics Simulations,” presented by H. Singh and S. Sharma at the AIChE Annual Meeting, November 7-19, 2021, Virtual.
4. “Predicting the Equilibrium Adsorption Morphologies of Surfactant Molecules at Metal-Water Interfaces via Advanced Molecular Dynamics Simulations,” presented by H. Singh, Y. Kurapati, and S. Sharma at the AIChE Annual Meeting, November 7-19, 2021, Virtual.
5. “Predicting the Equilibrium Adsorption Morphologies of Surfactant Molecules on Metal Surfaces via Advanced MD Simulations,” presented by H. Singh and S. Sharma at the OSC Statewide Users Group (SUG) Conference, October 7, 2021, Virtual.
6. “Finding the Equilibrium Morphologies of Surfactants at Metal Water Interfaces,” presented by H. Singh and S. Sharma at the Midwest Thermodynamics and Statistical Mechanics Conference, June 14-16, 2021, Virtual.
7. “Understanding the Adsorption Morphologies of Quaternary Ammonium-based Corrosion Inhibitors at Metal-Water Interfaces via Molecular Simulations,” presented by H. Singh and S. Sharma at the NACE Corrosion Conference, April 19-30, 2021, Virtual.
8. “Adsorption Behavior of Surfactants at Metal-Water and Air-Water Interfaces Studied via Molecular Simulations,” presented by H. Singh and S. Sharma at the AIChE Annual Meeting, November 16-20, 2020, Virtual.
9. “Designing Corrosion Inhibitors with High Aqueous Solubility and Low Tendency towards Micellization: A Molecular Dynamics Study,” presented by H. Singh and S. Sharma at the NACE Corrosion Conference, June 2020, Virtual.
10. “Adsorption and Disintegration of Surfactant Micelles at Metal Water Interfaces: A Computational Investigation,” presented by H. Singh and S. Sharma at the AIChE Annual Meeting, November 11-13, 2019, Orlando, FL.
11. “Adsorption and Disintegration of Surfactant Micelles at Metal Water Interfaces,” presented by H. Singh and S. Sharma at the Midwest Thermodynamics and Statistical Mechanics Conference, June 2-4, 2019, Champaign, IL.
12. “Aggregation and Adsorption Behavior of OrganicCorrosion Inhibitors Studied Using Molecular Simulations,” presented by H. Singh, Y. Kurapati, and S. Sharma at the NACE Corrosion Conference, March 24-28, 2019, Nashville, TN.
13. “A Molecular Dynamics Approach to Study Adsorption and Self-Assembly of Corrosion Inhibitors on Metal Surface,” presented by H. Singh, Y. Kurapati, and S. Sharma at the Midwest Thermodynamics and Statistical Mechanics Conference, June 10-12, 2018, Pittsburgh, PA.
14. “Molecular Dynamics Study of Quaternary Ammonium Corrosion Inhibitors in Aqueous Medium,” presented by H. Singh, Y. Kurapati, and S. Sharma at the NACE Corrosion Conference, April 15-19, 2018, Phoenix, AZ.