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[HTML][HTML] Molecular systems with open boundaries: Theory and simulation
L Delle Site, M Praprotnik - Physics Reports, 2017 - Elsevier
Typical experimental setups for molecular systems must deal with a certain coupling to the
external environment, that is, the system is open and exchanges mass, momentum, and …
external environment, that is, the system is open and exchanges mass, momentum, and …
[HTML][HTML] Depressurization-induced production of shale gas in organic-inorganic shale nanopores: A kinetic Monte Carlo simulation
HM Tun, S Chinkanjanarot, S Srinives… - International Journal of …, 2024 - Elsevier
Methane gas production from unconventional reservoirs, such as shale formations, is in high
demand due to the global energy needs. However, maximizing production remains …
demand due to the global energy needs. However, maximizing production remains …
[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 …
Spatially resolved thermodynamic integration: an efficient method to compute chemical potentials of dense fluids
M Heidari, K Kremer, R Cortes-Huerto… - Journal of chemical …, 2018 - ACS Publications
Many popular methods for the calculation of chemical potentials rely on the insertion of test
particles into the target system. In the case of liquids and liquid mixtures, this procedure …
particles into the target system. In the case of liquids and liquid mixtures, this procedure …
Refining collective coordinates and improving free energy representation in variational enhanced sampling
YI Yang, M Parrinello - Journal of chemical theory and …, 2018 - ACS Publications
Collective variables are used often in many enhanced sampling methods, and their choice is
a crucial factor in determining sampling efficiency. However, at times, searching for good …
a crucial factor in determining sampling efficiency. However, at times, searching for good …
Alchemical osmostat for Monte Carlo simulation: Sampling aqueous electrolyte solution in open systems
A Izarra, FX Coudert, AH Fuchs… - The Journal of Physical …, 2023 - ACS Publications
Molecular simulations involving electrolytes are usually performed at a fixed amount of salt
ions in the simulation box, reproducing macroscopic concentration. Although this statement …
ions in the simulation box, reproducing macroscopic concentration. Although this statement …
A cluster approach for activity coefficients: General theory and implementation
J Ingenmey, J Blasius, G Marchelli… - Journal of Chemical & …, 2018 - ACS Publications
In the framework of the binary quantum cluster equilibrium theory, we introduce a cluster
approach to access activity coefficients of binary mixtures. This approach allows derivation …
approach to access activity coefficients of binary mixtures. This approach allows derivation …
[HTML][HTML] Calculation methods of solution chemical potential and application in emulsion microencapsulation
Several new biased sampling methods were summarized for solution chemical potential
calculation methods in the field of emulsion microencapsulation. The principles, features …
calculation methods in the field of emulsion microencapsulation. The principles, features …
Chemical potentials of water, methanol, carbon dioxide and hydrogen sulphide at low temperatures using continuous fractional component Gibbs ensemble Monte …
A Rahbari, A Poursaeidesfahani… - Molecular …, 2018 - Taylor & Francis
Chemical potentials of coexisting gas and liquid phases for water, methanol, hydrogen
sulphide and carbon dioxide for the temperature range K to K are computed using two …
sulphide and carbon dioxide for the temperature range K to K are computed using two …
Predictive Thermodynamic Model for Intrusion of Electrolyte Aqueous Solutions in Nanoporous Materials
A de Izarra, FX Coudert, AH Fuchs… - Chemistry of …, 2023 - ACS Publications
We performed Monte Carlo simulations in the osmotic ensemble in three representative
hypothetical pure-silica zeolites that are silicalite-1, chabazite, and faujasite for which the …
hypothetical pure-silica zeolites that are silicalite-1, chabazite, and faujasite for which the …