876 citations · 2.5k across the 28 of their papers we have counts for
28 papers
Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary Mixtures
Xiaoyu Wang, Bingqing Cheng
An azeotrope is a constant boiling point mixture, and its behavior is important for fluid separation processes. Predicting azeotropes from atomistic simulations is difficult, due t…
A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals
Aleks Reinhardt, Pin Yu Chew, Bingqing Cheng
Computing the solubility of crystals in a solvent using atomistic simulations is notoriously challenging due to the complexities and convergence issues associated with free-energy…
Water dissociation on pristine low-index TiO2 surfaces
Zezhu Zeng, Felix Wodaczek, Keyang Liu +4
Water absorption and dissociation processes on pristine low-index TiO interfaces are important but poorly understood outside the well-studied anatase (101) and rutile (110). To…
Computing chemical potentials of adsorbed or confined fluids
Rochus Schmid, Bingqing Cheng
The chemical potential of adsorbed or confined fluids provides insight into their unique thermodynamic properties and determines adsorption isotherms. However, it is often difficul…
Diamond formation from hydrocarbon mixtures in planets
Bingqing Cheng, Sebastien Hamel, Mandy Bethkenhagen
Hydrocarbon mixtures are extremely abundant in the Universe, and diamond formation from them can play a crucial role in shaping the interior structure and evolution of planets. Wit…
Computing chemical potentials of solutions from structure factors
Bingqing Cheng
The chemical potential of a component in a solution is defined as the free energy change as the amount of the component changes. Computing this fundamental thermodynamic property f…
Same and interconvertible high-pressure ice phases
Aleks Reinhardt, Mandy Bethkenhagen, Federica Coppari +3
Most experimentally known high-pressure ice phases have a body-centred cubic (bcc) oxygen lattice. Our atomistic simulations show that, amongst these bcc ice phases, ices VII, VII'…
Onset of metallic transition in molecular liquid hydrogen
Jianqing Guo, Bingqing Cheng, Limei Xu +2
Liquid-liquid phase transition of hydrogen is at the center of hydrogen phase diagram as a promising route towards emergent properties such as the Wigner-Huntington metallization,…
BenchML: an extensible pipelining framework for benchmarking representations of materials and molecules at scale
Carl Poelking, Felix A. Faber, Bingqing Cheng
We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules. The guid…
High-pressure phase behaviors of titanium dioxide revealed by a -learning potential
Jacob G. Lee, Chris J. Pickard, Bingqing Cheng
Titanium dioxide has been extensively studied in the rutile or anatase phases, while its high-pressure phases are less well understood, despite that many are thought to have intere…
Predicting the phase behaviors of superionic water at planetary conditions
Bingqing Cheng, Mandy Bethkenhagen, Chris J. Pickard +1
Most water in the universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoreticall…
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
John A. Keith, Valentin Vassilev-Galindo, Bingqing Cheng +4
Machine learning models are poised to make a transformative impact on chemical sciences by dramatically accelerating computational algorithms and amplifying insights available from…
Quantum-mechanical exploration of the phase diagram of water
Aleks Reinhardt, Bingqing Cheng
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a…
Extracting ice phases from liquid water: why a machine-learning water model generalizes so well
Bartomeu Monserrat, Jan Gerit Brandenburg, Edgar A. Engel +1
We investigate the structural similarities between liquid water and 53 ices, including 20 knowncrystalline phases. We base such similarity comparison on the local environments that…
Computing the heat conductivity of fluids from density fluctuations
Bingqing Cheng, Daan Frenkel
Equilibrium molecular dynamics simulations, in combination with the Green-Kubo (GK) method, have been extensively used to compute the thermal conductivity of liquids. However, the…
Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification
Bingqing Cheng, Michele Ceriotti, Gareth A. Tribello
Macroscopic models of nucleation provide powerful tools for understanding activated phase transition processes. These models do not provide atomistic insights and can thus sometime…
Predicting the phase diagram of titanium dioxide with random search and pattern recognition
Aleks Reinhardt, Chris J. Pickard, Bingqing Cheng
Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry. Such predictions are challenging because they first require searchin…
Evidence for supercritical behavior of high-pressure liquid hydrogen
Bingqing Cheng, Guglielmo Mazzola, Michele Ceriotti
Hydrogen exhibits unusual behaviors at megabar pressures, with consequences for planetary science, condensed matter physics and materials science. Experiments at such extreme condi…
Ab initio thermodynamics of liquid and solid water
Bingqing Cheng, Edgar A. Engel, Jörg Behler +2
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously ta…
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
Venkat Kapil, Mariana Rossi, Ondrej Marsalek +23
Progress in the atomic-scale modelling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomi…
Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics
Bingqing Cheng, Christoph Dellago, Michele Ceriotti
Estimating the homogeneous ice nucleation rate from undercooled liquid water is at the same time crucial for understanding many important physical phenomena and technological appli…
Computing the Tolman length for solid-liquid interfaces
Bingqing Cheng, Michele Ceriotti
The curvature dependence of interfacial free energy, which is crucial in quantitatively predicting nucleation kinetics and the stability of bubbles and droplets, can be described i…
Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations
Bingqing Cheng, Anthony T. Paxton, Michele Ceriotti
We investigate the thermodynamics and kinetics of a hydrogen interstitial in magnetic α-iron, taking account of the quantum fluctuations of the proton as well as the anharmonicitie…
Computing the Absolute Gibbs Free Energy in Atomistic Simulations: Applications to Defects in Solids
Bingqing Cheng, Michele Ceriotti
The Gibbs free energy is the fundamental thermodynamic potential underlying the relative stability of different states of matter under constant-pressure conditions. However, comput…