ms2: A molecular simulation tool for thermodynamic properties, release 4.0

Fingerhut, Robin; Guevara‐Carrion, Gabriela; Nitzke, Isabel; Šarić, Denis; Marx, Jana; Langenbach, Kai; Prokopev, Sergei; Celný, David; Bernreuther, Martin; Stephan, Simon; Kohns, Maximilian; Hasse, Hans; Vrabec, Jadran

doi:10.1016/j.cpc.2021.107860

Cited by 44 publications

(27 citation statements)

References 46 publications

(30 reference statements)

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“…For the other fluids, molecular dynamics (MD) simulations were performed solving numerically Newton's equations of motion with a fifth-order Gear predictor-corrector scheme by using the molecular simulation tool ms2 [32][33][34][35] . All simulations were sampled in the canonical ensemble with the formalism of Lustig 28 to calculate the Helmholtz energy derivatives with respect to density, inverse temperature as well as their combinations.…”

Section: B Simulation Detailsmentioning

confidence: 99%

“…All CO 2 models given in Table I were simulated with ms2 as well as the Lennard-Jones (LJ) dimer, which was set to a fixed bond length of σ . The long-range interactions were corrected with the usual analytic mean-field equations [32][33][34][35] . Radial distribution functions were sampled over the entire simulation run to calculate the two-body residual entropy, results of which are shown in the supplementary material.…”

Section: B Simulation Detailsmentioning

confidence: 99%

“…Chemical potential data µ i were determined with Widom's test particle insertion method 36 . The shear viscosity was obtained by applying the Green-Kubo formalism 37,38 and the Einstein relations 35 for the LJ dimer and the selected CO 2 models of Zhang and Duan, Harris and Yung, Vrabec, Stoll, and Hasse, Merker et al, Errington and Hellmann.…”

Section: B Simulation Detailsmentioning

confidence: 99%

See 2 more Smart Citations

Connecting Entropy Scaling and Density Scaling

Bell¹,

Fingerhut²,

Vrabec³

et al. 2022

Preprint

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It is shown that the residual entropy (entropy minus that of the ideal gas at the same temperature and density) is mostly synonymous with the independent variable of density scaling, identifying a direct link between these two approaches. The two-body residual entropy is demonstrated to not be a suitable surrogate for the total residual entropy in the gas phase. The residual entropy and the effective hardness of interaction (itself a derivative at constant residual entropy) are studied for the Lennard-Jones monomer and dimer as well as a range of rigid molecular models for carbon dioxide. It is observed that the density scaling exponent is related to the two-body interactions.

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Section: B Simulation Detailsmentioning

confidence: 99%

Section: B Simulation Detailsmentioning

confidence: 99%

Section: B Simulation Detailsmentioning

confidence: 99%

See 1 more Smart Citation

Connecting Entropy Scaling and Density Scaling

Bell¹,

Fingerhut²,

Vrabec³

et al. 2022

Preprint

Self Cite

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“…All equilibrium molecular dynamics (EMD) simulations were carried out with the ms2 package. 68 The mass-mass, heat-heat and heat-mass phenomenological coefficients defined by the NET framework 52 can be sampled with EMD simulations, employing the Green-Kubo formalism. 69;70 In this framework, the phenomenological mass-mass phenomenological coefficient L 11 is given by 44…”

Section: Equilibrium Molecular Dynamicsmentioning

confidence: 99%

Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state

Zimmermann

Guevara‐Carrion

Vrabec

et al. 2022

Preprint

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The thermodiffusion behavior of binary Lennard-Jones mixtures in the liquid state was investigated by combining the individual strengths of non-equilibrium molecular dynamics (NEMD) and equilibrium molecular dynamics (EMD) simulations. On the one hand, boundary-driven NEMD simulations are useful to quickly predict Soret coefficients because they are easy to set up and straightforward to analyze. However, careful interpolation is required because the mean temperature in the measurement region does not exactly reach the target temperature. On the other hand, EMD simulations attain the target temperature precisely and yield a multitude of properties that clarify the microscopic origins of Soret coefficient trends. An analysis of the Soret coefficient suggests a straightforward dependence on thermodynamic properties, whereas its dependence on dynamic properties is far more complex. Furthermore, a limit of applicability of a popular theoretical model, which mainly relies on thermodynamic data, was identified by virtue of an uncertainty analysis in conjunction with efficient empirical Soret coefficient predictions, which rely on model parameters instead of simulation output. Finally, the present study underscores that a combination of predictive models and EMD and NEMD simulations is a powerful approach to shed light onto the thermodiffusion behavior of liquid mixtures.

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“…In other words, when studying a microscopic system by sampling a sufficient number of microstates under appropriate boundary conditions, all thermophysical properties of the corresponding macroscopic system can be determined. The accessibility of physical properties with atomistic simulations has been extended by the development of computer hardware and sampling algorithms [4]. For instance, transport properties like the Fick diffusion coefficient matrix of multicomponent mixtures, which are hardly measurable with experiments, can be determined with equilibrium molecular dynamics (EMD).…”

Section: Introductionmentioning

confidence: 99%

Mass Transport Across Droplet Interfaces by Atomistic Simulations

Heinen

Homes

Guevara‐Carrion

et al. 2022

Fluid Mechanics and Its Applications

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Due to availability of powerful computers and efficient algorithms, physical processes occurring at the micrometer scale can nowadays be studied with atomistic simulations. In the framework of the collaborative research center SFB-TRR75 “Droplet dynamics under extreme ambient conditions”, investigations of the mass transport across vapour-liquid interfaces are conducted. Non-equilibrium molecular dynamics simulation is employed to study single- and two-phase shock tube scenarios for a simple noble gas-like fluid. The generated data show an excellent agreement with computational fluid dynamics simulations. Further, particle and energy flux during evaporation are sampled and analysed with respect to their dependence on the interface temperature, employing a newly developed method which ensures a stationary process. In this context, the interface properties between liquid nitrogen and hydrogen under strong gradients of temperature and composition are investigated. Moreover, the Fick diffusion coefficient of strongly diluted species in supercritical CO$$_{2}$$ 2 is predicted by equilibrium molecular dynamics simulation and the Green-Kubo formalism. These results are employed to assess the performance of several predictive equations from the literature.

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ms2: A molecular simulation tool for thermodynamic properties, release 4.0

Cited by 44 publications

References 46 publications

Connecting Entropy Scaling and Density Scaling

Connecting Entropy Scaling and Density Scaling

Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state

Mass Transport Across Droplet Interfaces by Atomistic Simulations

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