MolMod – an open access database of force fields for molecular simulations of fluids

The MolMod database is presented, which is openly accessible at http://molmod.boltzmann-zuse.de and contains intermolecular force fields for over 150 pure fluids at present. It was developed and is maintained by the Boltzmann-Zuse Society for Computational Molecular Engineering (BZS). The set of molecular models in the MolMod database provides a coherent framework for molecular simulations of fluids. The molecular models in the MolMod database consist of Lennard-Jones interaction sites, point charges, and point dipoles and quadrupoles, which can be equivalently represented by multiple point charges. The force fields can be exported as input files for the simulation programmes ms2 and ls1 mardyn, GROMACS, and LAMMPS. To characterise the semantics associated with the numerical database content, a force field nomenclature is introduced that can also be used in other contexts in materials modelling at the atomistic and mesoscopic levels. The models of the pure substances that are included in the database were generally optimised such as to yield good representations of experimental data of the vapour–liquid equilibrium with a focus on the vapour pressure and the saturated liquid density. In many cases, the models also yield good predictions of caloric, transport, and interfacial properties of the pure fluids. For all models, references to the original works in which they were developed are provided. The models can be used straightforwardly for predictions of properties of fluid mixtures using established combination rules. Input errors are a major source of errors in simulations. The MolMod database contributes to reducing such errors.BMBF, 01IH16008E, Verbundprojekt: TaLPas - Task-basierte Lastverteilung und Auto-Tuning in der PartikelsimulationEC/H2020/694807/EU/Enrichment of Components at Interfaces and Mass Transfer in Fluid Separation Technologies/ENRICOEC/H2020/760907/EU/Virtual Materials Market Place (VIMMP)/VIMM

Bispectrality of AG2AG_2 Calogero-Moser-Sutherland system

We consider the generalised Calogero-Moser-Sutherland quantum integrable system associated to the configuration of vectors $AG_2$, which is a union of the root systems $A_2$ and $G_2$. We establish the existence of and construct a suitably defined Baker-Akhiezer function for the system, and we show that it satisfies bispectrality. We also find two corresponding dual difference operators of rational Macdonald-Ruijsenaars type in an explicit form.Comment: 25 page

qq-Analogue of the degree zero part of a rational Cherednik algebra

Inside the double affine Hecke algebra $\mathbb{H}_{n, q, \tau}$ of type $GL_n$, we define a subalgebra $\mathbb{H}^{\mathfrak{gl}_n}$ that may be thought of as a $q$-deformation of the degree zero part of the corresponding rational Cherednik algebra. We prove that the algebra $\mathbb{H}^{\mathfrak{gl}_n}$ is a flat $\tau$-deformation of the semi-direct product of the group algebra $\mathbb{C} \mathfrak{S}_n$ of the symmetric group with the image of the Drinfeld-Jimbo quantum group $U_q(\mathfrak{gl}_n)$ under the $q$-oscillator (Jordan-Schwinger) representation. We find all the defining relations and an explicit PBW basis for the algebra $\mathbb{H}^{\mathfrak{gl}_n}$. We describe its centre and establish a double centraliser property. Further, we develop the connection with integrable systems introduced by van Diejen, which we also generalise.Comment: 46 page

Contact angle dependence on the fluid-wall dispersive energy

Vapor-liquid menisci of the truncated and shifted Lennard-Jones fluid between parallel planar walls are investigated by molecular dynamics simulation. Thereby, the characteristic energy of the unlike dispersive interaction between fluid molecules and wall atoms is systematically varied to determine its influence on the contact angle. The temperature is varied as well, covering most of the range between the triple point temperature and the critical temperature of the bulk fluid. The transition between obtuse and acute angles is found to occur at a temperature-independent magnitude of the fluid-wall dispersive interaction energy. On the basis of the present simulation results, fluid-wall interaction potentials can be adjusted to contact angle measurements

Intertwining operator for AG2AG_2 Calogero-Moser-Sutherland system

We consider generalised Calogero-Moser-Sutherland quantum Hamiltonian $H$ associated with a configuration of vectors $AG_2$ on the plane which is a union of $A_2$ and $G_2$ root systems. The Hamiltonian $H$ depends on one parameter. We find an intertwining operator between $H$ and the Calogero-Moser-Sutherland Hamiltonian for the root system $G_2$. This gives a quantum integral for $H$ of order 6 in an explicit form thus establishing integrability of $H$.Comment: 24 page