93 citations · 185 across the 8 of their papers we have counts for
8 papers
First-Principles Atomistic Structure and Dynamics of Polyethylene During High-Pressure Radical Polymerization via Machine Learning Force Fields
Bharatha K. Gunawardana, Teresa Shah, Bicha Azizova +6
Polyethylene (PE) is one of the most commonly used synthetic polymers. While the synthesis and processing protocols for PE are well established, precise experimental assignment of…
pH Regulates Ion Dynamics in Carboxylated Mixed Conductors
Zeyuan Sun, Mengting Sun, Rajiv Giridharagopal +12
Coupled ionic and electronic transport underpins processes as diverse as electrochemical energy conversion, biological signaling, and soft adaptive electronics. Yet, how chemical e…
A Machine Learning Closure for Polymer Integral Equation Theory
Zhihao Feng, Christian T. Randolph, Tyler B. Martin +1
Polymer reference interaction site model (PRISM) theory, a descendant of Ornstein-Zernike liquid state theory, is a powerful tool to predict the structure and thermodynamics of equ…
Local number fluctuations in ordered and disordered phases of water across temperatures: Higher-order moments and degrees of tetrahedrality
Michael A. Klatt, Jaeuk Kim, Thomas E. Gartner +1
The isothermal compressibility (i.e., the asymptotic number variance) of equilibrium liquid water as a function of temperature is minimal near ambient conditions. This anomalous no…
Melting curves of ice polymorphs in the vicinity of the liquid-liquid critical point
Pablo M. Piaggi, Thomas E. Gartner, Roberto Car +1
The possible existence of a liquid-liquid critical point in deeply supercooled water has been a subject of debate in part due to the challenges associated with providing definitive…
Liquid-liquid transition in water from first principles
Thomas E. Gartner, Pablo M. Piaggi, Roberto Car +2
A longstanding question in water research is the possibility that supercooled liquid water can undergo a liquid-liquid phase transition (LLT) into high- and low-density liquids. We…
Manifestations of metastable criticality in the long-range structure of model water glasses
Thomas E. Gartner, Salvatore Torquato, Roberto Car +1
Much attention has been devoted to water's metastable phase behavior, including polyamorphism (multiple amorphous solid phases), and the hypothesized liquid-liquid transition and a…
Vapor-liquid equilibrium of water with the MB-pol many-body potential
Maria Carolina Muniz, Thomas E. Gartner, Marc Riera +4
Among the many existing molecular models of water, the MB-pol many-body potential has emerged as a remarkably accurate model, capable of reproducing thermodynamic, structural, and…