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Journal Articles

Hierarchical approximations to the nucleation work in the entire range of metastability

Dimo Kashchiev

J. Chem. Phys. 159, 094501 (2023)

https://doi.org/10.1063/5.0164821

Published: September 2023

View article titled, Hierarchical approximations to the nucleation work in the entire range of metastability

Includes: Supplementary data

Journal Articles

Getting over the hump with KAMEL-LOBE: Kernel-averaging method to eliminate length-of-bin effects in radial distribution functions

S. Arman Ghaffarizadeh, Gerald J. Wang

J. Chem. Phys. 158, 224112 (2023)

https://doi.org/10.1063/5.0138068

Published: June 2023

View article titled, Getting over the hump with KAMEL-LOBE: Kernel-averaging method to eliminate length-of-bin effects in radial distribution functions

Journal Articles

Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation

Katarina E. Blow, Gareth A. Tribello, Gabriele C. Sosso, David Quigley

J. Chem. Phys. 158, 224102 (2023)

https://doi.org/10.1063/5.0152343

Published: June 2023

View article titled, Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation

Includes: Supplementary data

Journal Articles

Finite-size excess-entropy scaling for simple liquids

Mauricio Sevilla, Atreyee Banerjee, Robinson Cortes-Huerto

J. Chem. Phys. 158, 204502 (2023)

https://doi.org/10.1063/5.0142912

Published: May 2023

View article titled, Finite-size excess-entropy scaling for simple liquids

Journal Articles

Frequency-dependent hydrodynamic finite size correction in molecular simulations reveals the long-time hydrodynamic tail

Laura Scalfi, Domenico Vitali, Henrik Kiefer, Roland R. Netz

J. Chem. Phys. 158, 191101 (2023)

https://doi.org/10.1063/5.0151406

Published: May 2023

View article titled, Frequency-dependent hydrodynamic finite size correction in molecular simulations reveals the long-time hydrodynamic tail

Includes: Supplementary data

Journal Articles

Development of thermodynamically consistent machine-learning equations of state: Application to the Mie fluid

Gustavo Chaparro, Erich A. Müller

J. Chem. Phys. 158, 184505 (2023)

https://doi.org/10.1063/5.0146634

Published: May 2023

View article titled, Development of thermodynamically consistent machine-learning equations of state: Application to the Mie fluid

Includes: Supplementary data

Journal Articles

Physically based equation of state for Mie ν-6 fluids

Anja Reimer, Thijs van Westen, Joachim Gross

J. Chem. Phys. 158, 164506 (2023)

https://doi.org/10.1063/5.0141856

Published: April 2023

View article titled, Physically based equation of state for Mie ν-6 fluids

Journal Articles

Simple and efficient algorithms based on Volterra equations to compute memory kernels and projected cross-correlation functions from molecular dynamics

Amaël Obliger

J. Chem. Phys. 158, 144101 (2023)

https://doi.org/10.1063/5.0143707

Published: April 2023

View article titled, Simple and efficient algorithms based on Volterra equations to compute memory kernels and projected cross-correlation functions from molecular dynamics

Journal Articles

Departures from perfect isomorph behavior in Lennard-Jones fluids and solids

D. M. Heyes, D. Dini, S. Pieprzyk, A. C. Brańka

J. Chem. Phys. 158, 134502 (2023)

https://doi.org/10.1063/5.0143651

Published: April 2023

View article titled, Departures from perfect isomorph behavior in Lennard-Jones fluids and solids

Includes: Supplementary data

Journal Articles

Free energy of critical droplets—from the binodal to the spinodal

Ailo Aasen, Øivind Wilhelmsen, Morten Hammer, David Reguera

J. Chem. Phys. 158, 114108 (2023)

https://doi.org/10.1063/5.0142533

Published: March 2023

View article titled, Free energy of critical droplets—from the binodal to the spinodal

Includes: Supplementary data

Journal Articles

Equation of state for the Mie (λ_r,6) fluid with a repulsive exponent from 11 to 13

Sven Pohl, Robin Fingerhut, Monika Thol, Jadran Vrabec, Roland Span

J. Chem. Phys. 158, 084506 (2023)

https://doi.org/10.1063/5.0133412

Published: February 2023

View article titled, Equation of state for the Mie (λr,6) fluid with a repulsive exponent from 11 to 13

Includes: Supplementary data

Journal Articles

Physical mechanisms of the Soret effect in binary Lennard-Jones liquids elucidated with thermal-response calculations

Patrick K. Schelling

J. Chem. Phys. 158, 044501 (2023)

https://doi.org/10.1063/5.0135244

Published: January 2023

View article titled, Physical mechanisms of the Soret effect in binary Lennard-Jones liquids elucidated with thermal-response calculations

Journal Articles

Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory

Kristof M. Bal, Erik C. Neyts

J. Chem. Phys. 157, 184113 (2022)

https://doi.org/10.1063/5.0120136

Published: November 2022

View article titled, Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory

Journal Articles

Connecting entropy scaling and density scaling

Ian H. Bell, Robin Fingerhut, Jadran Vrabec, Lorenzo Costigliola

J. Chem. Phys. 157, 074501 (2022)

https://doi.org/10.1063/5.0097088

Published: August 2022

View article titled, Connecting entropy scaling and density scaling

Includes: Supplementary data

Journal Articles

Freezing density scaling of fluid transport properties: Application to liquefied noble gases

S. A. Khrapak, A. G. Khrapak

J. Chem. Phys. 157, 014501 (2022)

https://doi.org/10.1063/5.0096947

Published: July 2022

View article titled, Freezing density scaling of fluid transport properties: Application to liquefied noble gases

Journal Articles

Symbolic regression development of empirical equations for diffusion in Lennard-Jones fluids

Todd M. Alam, Joshua P. Allers, Calen J. Leverant, Jacob A. Harvey

J. Chem. Phys. 157, 014503 (2022)

https://doi.org/10.1063/5.0093658

Published: July 2022

View article titled, Symbolic regression development of empirical equations for diffusion in Lennard-Jones fluids

Includes: Supplementary data

Journal Articles

How to quantify and avoid finite size effects in computational studies of crystal nucleation: The case of homogeneous crystal nucleation

Sarwar Hussain, Amir Haji-Akbari

J. Chem. Phys. 156, 054503 (2022)

https://doi.org/10.1063/5.0079702

Published: February 2022

View article titled, How to quantify and avoid finite size effects in computational studies of crystal nucleation: The case of homogeneous crystal nucleation

Includes: Supplementary data

Journal Articles

Quantifying the solid–fluid interfacial tensions depending on the substrate curvature: Young’s equation holds for wetting around nanoscale cylinder

Keitaro Watanabe, Hiroki Kusudo, Carlos Bistafa, Takeshi Omori, Yasutaka Yamaguchi

J. Chem. Phys. 156, 054701 (2022)

https://doi.org/10.1063/5.0079816

Published: February 2022

View article titled, Quantifying the solid–fluid interfacial tensions depending on the substrate curvature: Young’s equation holds for wetting around nanoscale cylinder

Journal Articles

Structural analysis and potential extraction from diffraction data of disordered systems by least-biased feature matching

Yuansheng Zhao

J. Chem. Phys. 155, 234501 (2021)

https://doi.org/10.1063/5.0072626

Published: December 2021

View article titled, Structural analysis and potential extraction from diffraction data of disordered systems by least-biased feature matching

Journal Articles

Adaptive partitioning molecular dynamics using an extended Hamiltonian approach

Jim Bachmann, Nikos L. Doltsinis

J. Chem. Phys. 155, 144104 (2021)

https://doi.org/10.1063/5.0059206

Published: October 2021

View article titled, Adaptive partitioning molecular dynamics using an extended Hamiltonian approach

Includes: Supplementary data

NARROW

Topics

Hierarchical approximations to the nucleation work in the entire range of metastability

Getting over the hump with KAMEL-LOBE: Kernel-averaging method to eliminate length-of-bin effects in radial distribution functions

Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation

Finite-size excess-entropy scaling for simple liquids

Frequency-dependent hydrodynamic finite size correction in molecular simulations reveals the long-time hydrodynamic tail

Development of thermodynamically consistent machine-learning equations of state: Application to the Mie fluid

Physically based equation of state for Mie ν-6 fluids

Simple and efficient algorithms based on Volterra equations to compute memory kernels and projected cross-correlation functions from molecular dynamics

Departures from perfect isomorph behavior in Lennard-Jones fluids and solids

Free energy of critical droplets—from the binodal to the spinodal

Equation of state for the Mie (λ_r,6) fluid with a repulsive exponent from 11 to 13

Physical mechanisms of the Soret effect in binary Lennard-Jones liquids elucidated with thermal-response calculations

Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory

Connecting entropy scaling and density scaling

Freezing density scaling of fluid transport properties: Application to liquefied noble gases

Symbolic regression development of empirical equations for diffusion in Lennard-Jones fluids

How to quantify and avoid finite size effects in computational studies of crystal nucleation: The case of homogeneous crystal nucleation

Quantifying the solid–fluid interfacial tensions depending on the substrate curvature: Young’s equation holds for wetting around nanoscale cylinder

Structural analysis and potential extraction from diffraction data of disordered systems by least-biased feature matching

Adaptive partitioning molecular dynamics using an extended Hamiltonian approach

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