Publications by Bingqing Cheng

Reply to: On the liquid-liquid phase transition of dense hydrogen

NATURE PORTFOLIO2021

Iterative Unbiasing of Quasi-Equilibrium Sampling

Michele Ceriotti, Bingqing Cheng, Gareth Aneurin Tribello, Federico Giberti

Atomistic modeling of phase transitions, chemical reactions, or other rare events that involve overcoming high free energy barriers usually entails prohibitively long simulation times. Introducing a bias potential as a function of an appropriately chosen s ...

AMER CHEMICAL SOC2020

Evidence for supercritical behaviour of high-pressure liquid hydrogen

Michele Ceriotti, Bingqing Cheng

2020

Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification

Michele Ceriotti, Bingqing Cheng, Gareth Aneurin Tribello

Macroscopic models of nucleation provide powerful tools for understanding activated phase transition processes. These models do not provide atomistic insights and can thus sometimes lack material-specific descriptions. Here, we provide a comprehensive fram ...

AMER INST PHYSICS2020

Ab initio thermodynamics of liquid and solid water

Michele Ceriotti, Bingqing Cheng, Edgar Albert Engel

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 taking into account quantum nuclear motion, anharmonic fluctuations, and proto ...

National Academy of Sciences2019

i-PI 2.0: A universal force engine for advanced molecular simulations

Anne-Clémence Corminboeuf, Riccardo Petraglia, Sébastien Pierre Bienvenue, Michele Ceriotti, Bingqing Cheng, David Mark Wilkins, Przemyslaw Juda, Benjamin Aaron Helfrecht, Venkat Kapil, Mariana Rossi Carvalho, Robert Horst Meissner, Alice Cuzzocrea, Gareth Aneurin Tribello, Wei Fang

Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem explici ...

ELSEVIER SCIENCE BV2019

Predicting homogeneous nucleation rate from atomistic simulations

Bingqing Cheng

Predictive modelling and quantitative understanding of nucleation is essential for predicting phase transformation processes in nature and precisely controlling material synthesis and processing. Atomistic modeling is a powerful tool for capturing the dyna ...

EPFL2019

Communication: Computing the Tolman length for solid-liquid interfaces

Michele Ceriotti, Bingqing Cheng

2018

Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids

Michele Ceriotti, Bingqing Cheng

2018

Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics

Michele Ceriotti, Bingqing Cheng

Estimating the homogeneous ice nucleation rate from undercooled liquid water is crucial for understanding many important physical phenomena and technological applications, and challenging for both experiments and theory. From a theoretical point of view, d ...

2018

Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations

Michele Ceriotti, Bingqing Cheng

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 anharmonicities of lattice vibrations and hydrogen hopping. We show that the diffusivity o ...

2018

The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit

Michele Ceriotti, Bingqing Cheng, Gareth Aneurin Tribello

In this paper we discuss how the information contained in atomistic simulations of homogeneous nucleation should be used when fitting the parameters in macroscopic nucleation models. We show how the number of solid and liquid atoms in such simulations can ...

American Institute of Physics2017

Bridging the gap between atomistic and macroscopic models of homogeneous nucleation

Michele Ceriotti, Bingqing Cheng

Macroscopic theories of nucleation such as classical nucleation theory envision that clusters of the bulk stable phase form inside the bulk metastable phase. Molecular dynamics simulations are often used to elucidate nucleation mechanisms, by capturing the ...

American Institute of Physics2017

Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments

Michele Ceriotti, Bingqing Cheng

One of the most prominent consequences of the quantum nature of light atomic nuclei is that their kinetic energy does not follow a Maxwell-Boltzmann distribution. Deep inelastic neutron scattering (DINS) experiments can measure this effect. Thus, the nucle ...

Amer Chemical Soc2016

Solid-liquid interfacial free energy out of equilibrium

Michele Ceriotti, Bingqing Cheng, Gareth Aneurin Tribello

The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This makes solidification happen below the melting temperature, in out-of-equili ...

2015

Direct path integral estimators for isotope fractionation ratios

Michele Ceriotti, Bingqing Cheng

Fractionation of isotopes among distinct molecules or phases is a quantum effect which is often exploited to obtain insights on reaction mechanisms, biochemical, geochemical, and atmospheric phenomena. Accurate evaluation of isotope ratios in atomistic sim ...

American Institute of Physics2014

The Physics of the B Factories

François Bianchi, Albert Perez, Guillaume Wagner, Christian Jacoby, Jean Wicht, Aurelio Bay, Marc Kunze, Patricia Besson, Remi Léandre Albert Louvot, Jérôme Krebs, Nicolas Zwahlen, Olivier Schneider, Sun Hee Kim, Tagir Aushev, Gerhard Raven, Mingkui Wang, Stewart Cole, Yan Yan, Nicolas Berger, Frédéric Blanc, Fang Liu, Liang Sun, Chao Wang, Yixing Chen, Yuan Yuan, Songmei Wu, Greig Alan Cowan, Doohyun Kim, Varun Sharma, Sourav Sen, Vladislav Balagura, Zhirui Xu, Sanjeev Kumar, Martin George Friedl, Yu Zheng, Bingqing Cheng, Maurizio Martinelli, Dipanwita Dutta, Junqiu Liu, Jian Wang, Ho Ling Li, Jun Yong Kim, Lei Zhang, , , , , , , , , , , , , , ,