The Center for Simulation and Modeling (SaM) at the University of Pittsburgh is dedicated to supporting and facilitating computational-based research across campus. SaM serves as a catalyst for multidisciplinary collaborations among professors, sponsors modeling-focused seminars, teaches graduate-level modeling courses and provides individual consultation in modeling to all researchers at the University. Our areas of research include: energy and sustainability, nanoscience and materials engineering, medicine and biology, and economics and the social sciences.
SaM Researchers in the News
Submissions open: March 15
Submissions close: April 30
Winners announced: by July 31
For more information on qualification criteria and application submission, please visit SIGHPC website.
Peng Liu, Department of Chemistry
Computational Studies of Transition Metal Catalyzed Reactions in Organic Synthesis (#1654122 )
In this CAREER project funded by the Chemical Structure, Dynamic & Mechanism B Program of the Chemistry Division, Professor Peng Liu of the Department of Chemistry at the University of Pittsburgh is developing new strategies to use computational tools to investigate mechanisms and effects of ancillary ligands in transition-metal-catalyzed reactions of unactivated starting materials, such as C-C and C-H bonds, and unactivated olefins. The goal of this research is to reveal the fundamental reactivity rules of common organometallic intermediates in these transformations and to develop new models to interpret ligand effects on reactivity and selectivity. This proposal’s educational and outreach plan aims to maximize the power of computations to enhance learning of organic chemistry concepts and to facilitate synthetic organic chemistry research. Professor Liu’s team will develop virtual reality (VR) software and educational materials to visualize three-dimensional molecular structures and reaction mechanism videos in an interactive and immersive environment.
This project aims to address two basic challenges in performing computational studies on transition-metal-catalysis: 1) the lack of mechanistic understandings in many recently developed catalytic systems, and 2) the complexities in analyzing and rationalizing computational data, in particular, the origin of ligand effects. The proposed research will investigate novel reaction pathways involving the activated organometallic intermediates formed after the C-H and C-C bond cleavage steps, and elucidate the effects of ligands, directing groups, substituents, ring strain, and norbornene and Lewis acid co-catalysts. To systematically characterize the origin of ligand effects on reactivity and selectivity, a ligand-substrate interaction model will be developed. This model uses energy decomposition analysis (EDA) methods to dissect the through-space ligand-substrate interactions into chemically meaningful terms, including steric repulsion, polarization, charge transfer, and dispersion. The insights obtained from the proposed ligand-substrate interaction model will be used to develop of a catalyst screening methodology for transition-metal-catalysts.
Profesor Liu received $625,000 in funding for the five-year awards.
The three professors received $500,000 each in funding for the five-year awards.
The Pitt Chemical and Petroleum Engineering CAREER Awards include:
John A. Keith, Assistant Professor and Inaugural R.K. Mellon Faculty Fellow in Energy
SusChEM: Unlocking local solvation environments for energetically efficient hydrogenations with quantum chemistry (#1653392)
John Keith’s proposal “Unlocking local solvation environments for energetically efficient hydrogenations with quantum chemistry” was recently selected for an NSF CAREER award. The project addresses the production of carbon-neutral liquid fuels via
electrocatalytic reduction of the greenhouse gas carbon dioxide (CO2) to methanol. Specifically, the study seeks to improve the efficiency and selectivity of current solvent-based electrochemical processes by advancing understanding of how aqueous electrolytes participate in the overall reaction mechanisms at the atomic scale. The research will be coupled with educational thrusts that engage students in grades 8-12 in learning about renewable energy catalysis and computational chemistry.
A) overlaid Pourbaix diagrams for an N-doped graphene ribbon (gray/purple) and carbonic acid (solid lines). B) QC calculated ΔE values along the reaction pathway for the hydride transfer reaction: 2H2O + BH4– + CO2 →H3O+ +BH3OH– + HCO2–. PBE data corresponding to minimum energy pathways for a) explicit solvent + counter ion, b) continuum solvent only, c) 1st solvent shell + continuum solvent, d) counter ion and continuum solvent, e) 1st solvent shell + counter ion + continuum solvent.
Giannis (Yanni) Mpourmpakis, Assistant Professor
Designing synthesizable, ligand-protected bimetallic nanoparticles and modernizing engineering curriculum through computational nanoscience (#1652694)
“The goal of this project is to develop a novel open-access computational framework for predicting the growth mechanisms and morphologies of ligand-protected metal nanoparticles (NPs).
With NPs impacting numerous fields of science and technology, from energy to medicine to the environment, there is a critical need to determine the growth mechanisms of ligand-protected metal NPs and predict NP morphologies that can be synthesized in the laboratory. Although metal nanoparticles (NPs) of different sizes and shapes can be synthesized by colloidal chemistry methods, advances towards controlling NP morphology have been based largely on trial and error experimentation, which is often tedious and costly. The proposed computational framework will employ novel first-principles-based structure-property relationships accounting for structure sensitivity and metal composition. The integration of research and education efforts will focus on modernizing the traditional Chemical Thermodynamics course by introducing animation modules based on cutting-edge nanotechnology examples. Outreach activities are planned through a nanoscale-inspired interactive computer game to engage high school students, including underrepresented minorities, into pursuing STEM careers and increase awareness about the importance of the field of nanotechnology.
The proposed research project will combine Density Functional Theory methods with Monte Carlo and Molecular Dynamics simulations, Machine Learning, and scientific computing to develop a novel, open-access computational framework, applicable to the design of ligand-protected NPs. This framework will generate a library of crystal structures and electronic properties of thermodynamically stable, thiolate-protected, Au-based bimetallic NPs, across a range of heterometals and particle morphologies, all under realistic experimental conditions. The proposed work aims to advance current theories on NP stabilization, which are based on simplified, electron counting rules. The proposed computational framework will enable rational design of ligand-protected NPs. It will also elucidate NP growth steps that are experimentally intractable, thus accelerating nanomaterials discovery. The research findings will be made available online for experimental verification.”
Christopher Wilmer, Assistant Professor
Fundamental limits of physical adsorption in porous materials (#1653375)
, such as post-combustion carbon capture. The PI will use classical molecular modeling to simulate adsorption in randomly generated porous materials, called pseudomaterials, where the constraint that the materials be energetically stable is relaxed. Since the limits of adsorption in pseudomaterials will necessarily be higher than in real materials, determining the limits of pseudomaterials will also determine the limits for real materials. This approach will be used to establish a rigorous theoretical upper limit on the efficiency of a membrane-based post-combustion carbon capture process, which is considered one of the most promising technologies for mitigating climate change due to fossil fuel-based power plant emissions.”
You can find more information on here.
Congratulation to all of them.