Contact and macroscopic ageing in colloidal suspensions
The ageing behaviour of dense suspensions or pastes at rest is almost exclusively attributed
to structural dynamics. Here, we identify another ageing process, contact-controlled ageing …
to structural dynamics. Here, we identify another ageing process, contact-controlled ageing …
Mixing Thermodynamics and Flory–Huggins Interaction Parameter of Polyethylene Oxide/Polyethylene Oligomeric Blends from Kirkwood–Buff Theory and Molecular …
F Venetsanos, SD Anogiannakis… - Macromolecules, 2022 - ACS Publications
In this study, we conduct a full thermodynamic analysis of polyethylene oxide/polyethylene
oligomeric blends, building on the methodology introduced by Petris et al.[J. Phys. Chem. B …
oligomeric blends, building on the methodology introduced by Petris et al.[J. Phys. Chem. B …
Optimal Molecular Dynamics System Size for Increased Precision and Efficiency for Epoxy Materials
Molecular dynamics (MD) simulation is an important tool for predicting thermo-mechanical
properties of polymer resins at the nanometer length scale, which is particularly important for …
properties of polymer resins at the nanometer length scale, which is particularly important for …
Finite-size effects and thermodynamic accuracy in many-particle systems
Finite-size effects arise when a sample of particles is not sufficient to provide a statistically
satisfactory description of the bulk environment of a physical system. As a consequence, a …
satisfactory description of the bulk environment of a physical system. As a consequence, a …
Detecting liquid–liquid phase separations using molecular dynamics simulations and spectral clustering
A stringent test of the accuracy of empirical force fields is reproducing the phase diagram of
bulk phases and mixtures. Exploring the phase diagram of mixtures requires the detection of …
bulk phases and mixtures. Exploring the phase diagram of mixtures requires the detection of …
[图书][B] Nanothermodynamics: Theory And Application
This book grew out of an idea to study properties of small subsystems of a large reservoir.
Observations were at the time not explainable with standard thermodynamics. But the theory …
Observations were at the time not explainable with standard thermodynamics. But the theory …
Chemical potential differences in the macroscopic limit from fluctuations in small systems
We present a new method for computing chemical potential differences of macroscopic
systems by sampling fluctuations in small systems. The small system method, presented by …
systems by sampling fluctuations in small systems. The small system method, presented by …
[HTML][HTML] Connecting density fluctuations and Kirkwood–Buff integrals for finite-size systems
M Sevilla, R Cortes-Huerto - The Journal of Chemical Physics, 2022 - pubs.aip.org
Kirkwood–Buff integrals (KBIs) connect the microscopic structure and thermodynamic
properties of liquid solutions. KBIs are defined in the grand canonical ensemble and …
properties of liquid solutions. KBIs are defined in the grand canonical ensemble and …
[HTML][HTML] Computing chemical potentials of solutions from structure factors
B Cheng - The Journal of Chemical Physics, 2022 - pubs.aip.org
The chemical potential of a component in a solution is defined as the free energy change as
the amount of that component changes. Computing this fundamental thermodynamic …
the amount of that component changes. Computing this fundamental thermodynamic …
Kirkwood-Buff integration: A promising route to entropic properties?
R Fingerhut, J Vrabec - Fluid Phase Equilibria, 2019 - Elsevier
Kirkwood-Buff integration (KBI) is implemented into the massively-parallel molecular
simulation tool ms 2 and assessed by molecular dynamics simulations of binary liquid …
simulation tool ms 2 and assessed by molecular dynamics simulations of binary liquid …