Types Of Atoms Research Articles

First-principles study of spintronics properties in black phosphorus materials

This paper presents a study on the electronic structure and spin properties of Transition Metal (TM) series doped Black Phosphorus (BP) using density functional theory (DFT) computations. The results indicate that the doped-Cr atom has the lowest formation energy in the BP system compared to other defects. Intrinsic defects do not induce magnetism in the BP material. However, the six types of TM atoms (Ti, V, Cr, Mn, Fe, and Ni) can lead to localized magnetic states in the system. Furthermore, researches on applying strain to the BP system have found that it will induce spin polarization in Co-doped system when applying 8% strain. Magnetic Couplings investigation demonstrate that Fe–Fe interactions exhibit ferromagnetic behavior in the BP system, with a Curie temperature above the room temperature at the d1 or d4 distance. These findings are significant to gain deeper insights into material spin polarization and magnetic modulation in functional materials and provide valuable references for the future development of spintronics.

Acidic Hydrogen-Tethered Electron-Deficient Acceptors for Phosphine-Catalyzed Annulations

AbstractNucleophilic phosphine-catalyzed annulations are recognized as practical and powerful tools for synthesizing various cyclic compounds. Phosphine acceptors play a key role in nucleophilic phosphine catalysis. The design and synthesis of new phosphine acceptors that are able to introduce new zwitterionic intermediates with new reactivities into phosphine-catalyzed annulations is highly desirable. We recently applied proton-shift principles in the design of new phosphine acceptors, and we synthesized several new acceptors. With the use of these acceptors, we have developed several novel phosphine-catalyzed annulation reactions. In this account, we present a brief introduction to the design and application of a series of acidic-hydrogen-tethered electron-deficient acceptors for phosphine-catalyzed annulation reactions, categorized according to the type of atom (N–H, O–H, C–H) to which the acidic hydrogen is bound.1 Introduction2 Phosphine Acceptors Tethered with an Acidic N–H Group3 Phosphine Acceptors Tethered with an Acidic O–H Group4 Phosphine Acceptors Tethered with an Acidic C–H Group5 Conclusions

Experimental investigation on liquid breakup regimes and spray characteristics in slinger atomizers with various injection orifices

Slinger atomizers, known as one type of rotary atomizers, have been widely applied in various small gas turbine engines. The fuel can be well atomized by taking advantage of the high rotational speed of the turbine shaft. The geometric characteristics of the injection orifice play an important role in determining the atomization performance of the slingers. The breakup regimes and the droplet size of the slinger atomizers with slot-shaped orifices have rarely reported in the past. Herein, three types of slinger atomizers with different orifice shapes and orifice diameters are tested at rotational speeds of 8000–20 000 rpm and liquid feed rates of 4 up to 20 g/s. High-speed shadowgraph imaging, high-speed digital imaging, and planar Mie technologies are applied to provide the spray breakup process, liquid film injection features, and droplet distribution, respectively. Spray visualizations show that the orifice diameters strongly affect the breakup modes, whereas the orifice shapes have a slight effect. The variation regarding droplet sizing under different heights from the slinger plane is analyzed. The uniformity of the droplet distribution in slot-shaped slinger atomizers is better than that in round-shaped slinger atomizers. Moreover, the smaller orifice diameter results in a small Sauter mean diameter (SMD) for the slinger atomizers with slot-shaped orifices. Finally, a mathematical expression is obtained to predict non-dimensional droplet size (SMD/d) for different slinger atomizers. The present results appear to be the first systematic investigation of the spray characteristics in slinger atomizers with slot-shaped orifices.

Structure-Activity Relationship Studies on VEGFR2 Tyrosine Kinase Inhibitors for Identification of Potential Natural Anticancer Compounds.

Over-expression of Vascular Endothelial Growth Factor Receptors (VEGFRs) leads to the hyperactivation of oncogenes. For inhibition of this hyperactivation, the USA Food Drug Administration (FDA) has approved many drugs that show adverse effects, such as hypertension, hypothyroidism, etc. There is a need to discover potent natural compounds that show minimal side effects. In the present study, we have taken structurally diverse known VEGFR2 inhibitors to develop a Quantitative Structure-Activity Relationship (QSAR) model and used this model to predict the inhibitory activity of natural compounds for VEGFR2. The QSAR model was developed through the forward stepwise Multiple Linear Regression (MLR) method. A developed QSAR model was used to predict the inhibitory activity of natural compounds. Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) assessment and molecular docking studies were performed. The binding stability of the natural compounds with VEGFR2 was elucidated through Molecular Dynamics (MD) simulation. The developed QSAR model against VEGFR2 showed the regression coefficient of the training dataset (r2) as 0.81 and the external regression coefficient of the test dataset (r2 test) 0.71. Descriptors, viz., electro-topological state of potential hydrogen bonds (maxHBint2, nHBint6), atom types (minssNH), maximum topological distance matrix (SpMAD_Dt), and 2D autocorrelation (ATSC7v), have been identified. Using this model, 14 natural compounds have been selected that have shown inhibitory activity for VEGFR2, of which six natural compounds have been found to possess a strong binding affinity with VEGFR2. In MD simulation, four complexes have shown binding stability up to 50ns. The developed QSAR model has identified 5 conserved activity-inducing physiochemical properties, which have been found to be correlated with the anticancer activity of the nonidentical ligand molecules bound with the VEGFR2 kinase. Lavendustin_A, 3'-O-acetylhamaudol, and arctigenin have been obtained as possible lead natural compounds against the VEGFR2 kinase.

Ruthenium compounds: Are they the next‐era anticancer agents?

This study focuses on the cytotoxic activity of ruthenium(II) complexes, denoted as Ru1–8, which exhibit coordination with nitrogen (amine and amide), oxygen, and sulfur donor atoms, coupled with aryl and aliphatic wingtips. Specifically, the complexes were evaluated for their impact on the MCF‐7 breast cancer cell line. A systematic exploration of various parameters, including solubility, donor atom type, metal number, carbon chain length, aromatic ring presence, and molecular weight, was conducted to discern their influence on cytotoxic activity. The investigation involved assessing the cell viability across five concentrations (100, 50, 25, 10, and 5 μM) for five distinct monometallic and three bimetallic ruthenium complexes. Notably, Ru3, characterized by an extended carbon chain length (dodecyl) and favorable oil solubility facilitating cellular membrane penetration, demonstrated particularly promising results with the IC50 value of 1.03 μM. This research underscores the critical role of ligand design in shaping the cytotoxic potential of ruthenium(II) complexes and emphasizes the suitability of the Ru(II) p‐cymene complexes, as demonstrated by their robust activity against breast cancer in this specific investigation.

High-pressure and high-temperature synthesis of crystalline Sb3 N5.

A chemical reaction between Sb and N2 was induced under high-pressure (32-35 GPa) and high-temperature (1600-2200 K) conditions, generated by a laser heated diamond anvil cell. The reaction product was identified by single crystal synchrotron X-ray diffraction at 35 GPa and room temperature as crystalline antimony nitride with Sb3 N5 stoichiometry and structure belonging to orthorhombic space group Cmc21 . Only Sb-N bonds are present in the covalent bonding framework, with two types of Sb atoms respectively forming SbN6 distorted octahedra and trigonal prisms and three types of N atoms forming NSb4 distorted tetrahedra and NSb3 trigonal pyramids. Taking into account two longer Sb-N distances, the SbN6 trigonal prisms can be depicted as SbN8 square antiprisms and the NSb3 trigonal pyramids as NSb4 distorted tetrahedra. The Sb3 N5 structure can be described as an ordered stacking in the bc plane of bi- layers of SbN6 octahedra alternated to monolayers of SbN6 trigonal prisms (SbN8 square antiprisms). The discovery of Sb3 N5 finally represents the long sought-after experimental evidence for Sb to form a crystalline nitride, providing new insights about fundamental aspects of pnictogens chemistry and opening new perspectives for the high-pressure chemistry of pnictogen nitrides and the synthesis of an entire class of new materials.

High‐pressure and high‐temperature synthesis of crystalline Sb3N5

AbstractA chemical reaction between Sb and N2 was induced under high‐pressure (32–35 GPa) and high‐temperature (1600–2200 K) conditions, generated by a laser heated diamond anvil cell. The reaction product was identified by single crystal synchrotron X‐ray diffraction at 35 GPa and room temperature as crystalline antimony nitride with Sb3N5 stoichiometry and structure belonging to orthorhombic space group Cmc21. Only Sb−N bonds are present in the covalent bonding framework, with two types of Sb atoms respectively forming SbN6 distorted octahedra and trigonal prisms and three types of N atoms forming NSb4 distorted tetrahedra and NSb3 trigonal pyramids. Taking into account two longer Sb−N distances, the SbN6 trigonal prisms can be depicted as SbN8 square antiprisms and the NSb3 trigonal pyramids as NSb4 distorted tetrahedra. The Sb3N5 structure can be described as an ordered stacking in the bc plane of bi‐ layers of SbN6 octahedra alternated to monolayers of SbN6 trigonal prisms (SbN8 square antiprisms). The discovery of Sb3N5 finally represents the long sought‐after experimental evidence for Sb to form a crystalline nitride, providing new insights about fundamental aspects of pnictogens chemistry and opening new perspectives for the high‐pressure chemistry of pnictogen nitrides and the synthesis of an entire class of new materials.

Reaction of NaBH4 and NaB(OH)4 as a way to increase the yield of hydrogen in catalytic hydrolysis of sodium borohydride by water

In this work, sodium tetrahydroxoborate (NaB(OH)4) that is the main product of the hydrolysis reaction of NaBH4 with a relatively small excess of water is studied in the reaction with sodium borohydride in the presence of a catalyst and without it. It was found, that mixtures consisting of NaB(OH)4 and NaBH4 begin to melt at 70 °C with the formation of a liquid phase without destroying the close coordination environment for both types of boron atoms. When a cobalt-based catalyst is added to mixtures, significant hydrogen evolution is observed. The resulting products are hydrogen and amorphous borates with a gross composition close to [NaBO2·0.75H2O].Carrying out the catalytic hydrolysis of borohydride in the system of initial composition H2O:NaBH4:catalyst under the conditions same to that the catalytic reaction of NaBH4 and NaB(OH)4 was observed is a promising way to produce H2 since it provides a high yield of hydrogen at small amounts of catalyst and atmospheric pressure. Catalytic hydrolysis carried out in the temperature range 80–120 °C with initial molar ratios H2O:NaBH4 = 3 and 2.7, and atmospheric pressure demonstrates a hydrogen yield of 8.3 wt% and NaBH4 conversion of 96 % at only 2.3 wt% of CoCl2 as catalyst. Since the resulting final composition of borates is close to [NaBO2·0.66H2O], the potential mass yield of hydrogen in this process can reach 9.3 wt%.

The analysis on time transfer of GPS/Galileo /BDS PPP with integer ambiguity resolution

GPS precise point positioning (PPP) approach has been considered for achieving time transfer for a long time. By virtue of GPS/Galileo/BDS FCB products, PPP model has the possibilities for changing phase ambiguities from ‘float’ value to ‘integer’ value. In this study, PPP time/frequency transfer model has been presented and performance of seven links equipped with Hydrogen Masers (H-Masers) and cesium atomic clocks are compared in static and kinematic modes. With partial ambiguity resolution (PAR) enabled, in contrast to GPS, results show that multi-GNSS’s fixing rate is much higher and TTFF(Time To First Fixing) is much shorter. It is verified that the fixing rate and TTFF has nothing to do with the atomic clock type but has strong correlation with the quality of observation. We find that frequency stability of time link is seriously dependent on the type of atomic clock. As far as H-Masers, it has reached the order of 1E-16/1E-15 at the averaging time of 122880 s, respectively. As far as Cesium clock, it has reached the order of 1E-15/1E-14 at the averaging time of 122880 s, respectively. For H-Maser, the long-term frequency stabilities of integer PPP (IPPP) have been improved by roughly 3% at the static mode and 4% at the kinematic mode on average, respectively. For positioning, compared to PPP solutions, the stabilities of the IPPP coordinates are improved after an averaging time of 7680 s in static or kinematic mode.

Inquiring 199Hg NMR Parameters by Combining Ab Initio Molecular Dynamics and Relativistic NMR Calculations.

Ab initio molecular dynamics (AIMD) sampling followed by relativistic density functional theory (DFT) 199Hg NMR calculations were performed for Hg organometallic complexes in water, dimethyl sulfoxide, and chloroform. The spin-orbit coupling, a relativistic effect, is a key factor for predicting δ(Hg) and 1J(Hg-C) accurately, in conjunction with a dynamic treatment of the systems. Good agreement between the theoretical and experimental results is reached by adopting implicit (based on a continuum model) and explicit (solvent molecules treated quantum mechanically) solvation models. Broader trends appearing in the experimental data available in the literature are reproduced by the calculations, and therefore, quantum chemistry is able to assist in the assignment and interpretation of 199Hg NMR data. Less pronounced trends, such as changes in the 199Hg chemical shift in different systems with the same atom types bound to Hg, are too weak to be predicted reliably by the current state-of-the-art theoretical methods based on AIMD sampling and relativistic DFT with hybrid functionals for NMR calculations.

A first-principle study of [formula omitted]- and [formula omitted]-graphyne and its BN and BC[formula omitted]N analogs

We investigated the structural, energetics, and electronic properties of the pristine/doped α- and γ-(graphyne, BNyne and BC2Nyne), based on density functional theory. Our results regarding the stability of these structures indicate that the formation energy is increased by doping the α- and γ-(graphyne or BNyne) structures with boron-nitrogen (B–N) or carbon (C) atoms, respectively. The lowest formation energy for the α- and γ-BC2Nyne structures were those with the highest number of B–N and C–C bonds, and hexagonal C rings bonded by B–N bonds, respectively. This is due to the low energy associated with the triple bond between B–N atoms, compared to the triple bond between C atoms. An examination of dynamic stability using phonon frequencies revealed that certain α- and all γ-structures studied exhibit stability. The structures with the lowest formation energies exhibited positive phonon frequencies. From the perspective of the electronic structure, it can be observed that the band gaps for α-structures are directly proportional to the number of B–N bonds present within the unit cell. For γ-structures, the band gaps depend on the composition of the hexagons present in the unit cell and the types of atoms that bond them.

Exact inversion of partially coherent dynamical electron scattering for picometric structure retrieval

The greatly nonlinear diffraction of high-energy electron probes focused to subatomic diameters frustrates the direct inversion of ptychographic data sets to decipher the atomic structure. Several iterative algorithms have been proposed to yield atomically-resolved phase distributions within slices of a 3D specimen, corresponding to the scattering centers of the electron wave. By pixelwise phase retrieval, current approaches do not only involve orders of magnitude more free parameters than necessary, but also neglect essential details of scattering physics such as the atomistic nature of the specimen and thermal effects. Here, we introduce a parametrized, fully differentiable scheme employing neural network concepts which allows the inversion of ptychographic data by means of entirely physical quantities. Omnipresent thermal diffuse scattering in thick specimens is treated accurately using frozen phonons, and atom types, positions and partial coherence are accounted for in the inverse model as relativistic scattering theory demands. Our approach exploits 4D experimental data collected in an aberration-corrected momentum-resolved scanning transmission electron microscopy setup. Atom positions in a 20 nm thick PbZr0.2Ti0.8O3 ferroelectric are measured with picometer precision, including the discrimination of different atom types and positions in mixed columns.

Diffusion flame, heated quartz tube or dielectric barrier discharge? Comparing the resistance of hydride atomizers towards interferences with detection by atomic absorption spectrometry

The resistance of three types of hydride atomizers towards interferences from other hydride forming elements and mercury was comprehensively investigated. Four hydride forming elements (Pb, Bi, Se and Te) were used as model analytes while seven hydride forming elements and mercury were investigated as potential interferents. The atomizers studied were based on a diffusion flame - DF, an externally heated quartz tube (multi)atomizer - (MM)QTA as well as a dielectric barrier discharge plasma - DBD. The performance of even two designs of DBD atomizers was compared. The first configuration (REF-SIN) was realized by a DBD chamber with glued electrodes coupled to a power supply source with sinusoidal modulation of high voltage. The second configuration of the DBD atomizer (SE-SW) comprised of a DBD chamber with the sputtered electrodes powered by a square-wave modulated high voltage source. The DF atomizer was found to be the most robust towards atomization interferences. However, its sensitivity was 30 to 50 times lower compared to (MM)QTA and DBD based atomizers due to its short optical path. The DBD atomizer in REF-SIN arrangement can compete very well with (MM)QTA atomizer in terms of resistence to interferences as well as sensitivity. The resistence of DBD atomizer in SE-SW configuration towards atomization interferences is slightly worse compared to (MM)QTA and DBD in REF-SIN design.

Nonadiabatic quantum dynamics explores non-monotonic photodissociation branching of N2 into the N(4S) + N(2D) and N(4S) + N(2P) product channels.

Vacuum ultraviolet (VUV) photodissociation of N2 molecules is a source of reactive N atoms in the interstellar medium. In the energy range of VUV optical excitation of N2, the N-N triple bond cleavage leads to three types of atoms: ground-state N(4S) and excited-state N(2P) and N(2D). The latter is the highest reactive and it is believed to be the primary participant in reactions with hydrocarbons in Titan's atmosphere. Experimental studies have observed a non-monotonic energy dependence and non-statistical character of the photodissociation of N2. This implies different dissociation pathways and final atomic products for different wavelength regions in the sunlight spectrum. We here apply ab initio quantum chemical and nonadiabatic quantum dynamical techniques to follow the path of an electronic state from the excitation of a particular singlet 1Σ+u and 1Πu vibronic level of N2 to its dissociation into different atomic products. We simulate dynamics for two isotopomers of the nitrogen molecule, 14N2 and 14N15N for which experimental data on the branching are available. Our computations capture the non-monotonic energy dependence of the photodissociation branching ratios in the energy range 108 000-116 000 cm-1. Tracing the quantum dynamics in a bunch of electronic states enables us to identify the key components that determine the efficacy of singlet to triplet population transfer and therefore predissociation lifetimes and branching ratios for different energy regions.

Exploiting Hierarchical Interactions for Protein Surface Learning.

Predicting interactions between proteins is one of the most important yet challenging problems in structural bioinformatics. Intrinsically, potential function sites in protein surfaces are determined by both geometric and chemical features. However, existing works only consider handcrafted or individually learned chemical features from the atom type and extract geometric features independently. Here, we identify two key properties of effective protein surface learning: 1) relationship among atoms: atoms are linked with each other by covalent bonds to form biomolecules instead of appearing alone, leading to the significance of modeling the relationship among atoms in chemical feature learning. 2) hierarchical feature interaction: the neighboring residue effect validates the significance of hierarchical feature interaction among atoms and between surface points and atoms (or residues). In this paper, we present a principled framework based on deep learning techniques, namely Hierarchical Chemical and Geometric Feature Interaction Network (HCGNet), for protein surface analysis by bridging chemical and geometric features with hierarchical interactions. Extensive experiments demonstrate that our method outperforms the prior state-of-the-art method by 2.3% in site prediction task and 3.2 available at https://github.com/lyqun/HCGNet.

Structural strategy for advancing nonlinear optical effects in 1D-[MX2]∞ chains: internal distortion and atomic types.

This work aimed to alleviate the limitations of existing mid-infrared nonlinear-optics (MIR-NLO) crystals by conducting theoretical research on 1D-[MX2]∞ (1D = one-dimensional; M = metallic element; X = anionic element) structures in relation to NLO. An analysis was conducted on the electronic structure and optical properties of six selenides (BaZnGeSe4, KxBa1-x/2Ga2Se4, KxBa1-x/2GayIn2-ySe4, KxBa1-x/2In2Se4, BaZnSiSe4, SrZnSiSe4) and three arsenides (Cs2SnAs2, Rb2SnAs2, K2SnAs2) using first principles. Afterwards, the inherent characteristics of these 1D-[MX2]∞ chains were further examined. The calculation results suggest that the presence of internal distortion (non-centrosymmetric) and high electronegativity in M elements can greatly enhance the NLO capability of 1D-[MX2]∞ structures. Furthermore, the first-ever prediction of K2SnAs2's NLO ability has been made. Ultimately, the establishment of a theoretical structure (K2BaSn2As4) provides guidance for the subsequent creation of high-performance MIR-NLO crystals.

Visualization of drug release in a chemo-immunotherapy nanoplatform via ratiometric 19F magnetic resonance imaging.

Visualization of drug release in vivo is crucial for improving therapeutic efficacy and preventing inappropriate medication dosing, yet, challenging. Herein, we report a pH-activated chemo-immunotherapy nanoplatform with visualization of drug release in vivo by ratiometric 19F magnetic resonance imaging (19F MRI). This nanoplatform consists of ultra-small histamine-modified perfluoro-15-crown-5-ether (PFCE) nanodroplets loaded with doxorubicin (Dox), which are packaged in trifluoromethyl-containing metal-organic assemblies via coordination-driven self-assembly. The chemical shifts of two types of 19F atoms in the nanoplatform are significantly different in 19F nuclear magnetic resonance (NMR) spectra, which facilitates the implementation of ratiometric 19F MRI without any signal crosstalk. In an acidic tumor microenvironment, this nanoplatform gradually degrades, which results in a sustained drug release with a real-time change in the ratiometric 19F MRI signal. Therefore, a linear correlation between the Dox release profile and ratiometric 19F MRI signal is established to visualize Dox release. Moreover, the pH-triggered disassembly of the nanoplatform leads to cell pyroptosis, which evokes immunogenic cell death (ICD), resulting in the regression of the primary tumor and inhibition of distal tumor growth. This study provides the proof-of-concept application of ratiometric 19F MRI to visualize drug release in vivo.

Monitoring water harvesting in metal-organic frameworks, one water molecule at a time.

Metal-organic frameworks (MOFs) have gained prominence as potential materials for atmospheric water harvesting, a vital solution for arid regions and areas experiencing severe water shortages. However, the molecular factors influencing the performance of MOFs in capturing water from the air remain elusive. Among all MOFs, Ni2X2BTDD (X = F, Cl, Br) stands out as a promising water harvester due to its ability to adsorb substantial amounts of water at low relative humidity (RH). Here, we use advanced molecular dynamics simulations carried out with the state-of-the-art MB-pol data-driven many-body potential to monitor water adsorption in the three Ni2X2BTDD variants as a function of RH. Our simulations reveal that the type of halide atom in the three Ni2X2BTDD frameworks significantly influences the corresponding molecular mechanisms of water adsorption: while water molecules form strong hydrogen bonds with the fluoride atoms in Ni2F2BTDD, they tend to form hydrogen bonds with the nitrogen atoms of the triazolate linkers in Ni2Cl2BTDD and Ni2Br2BTDD. Importantly, the large size of the bromide atoms reduces the void volume in the Ni2Br2BTDD pores, which enable water molecules to initiate an extended hydrogen-bond network at lower RH. These findings not only underscore the prospect for precisely tuning structural and chemical modifications of the frameworks to optimize their interaction with water, but also highlight the predictive power of simulations with the MB-pol data-driven many-body potential. By providing a realistic description of water under different thermodynamic conditions and environments, these simulations yield unique, molecular-level insights that can guide the design and optimization of energy-efficient water harvesting materials.

Controllable electronic properties, contact barriers and contact types in a TaSe2/WSe2 metal-semiconductor heterostructure.

Two-dimensional (2D) metallic TaSe2 and semiconducting WSe2 materials have been successfully fabricated in experiments and are considered as promising contact and channel materials, respectively, for the design of next-generation electronic devices. Herein, we design a metal-semiconductor (M-S) heterostructure combining metallic TaSe2 and semiconducting WSe2 materials and investigate the atomic structure, electronic properties and controllable contact types of the combined TaSe2/WSe2 M-S heterostructure using first-principles calculations. Our results reveal that the TaSe2/WSe2 M-S heterostructure can adopt four different stable stacking configurations, all of which exhibit enhanced elastic constants compared to the constituent monolayers. Furthermore, the TaSe2/WSe2 M-S heterostructure exhibits p-type Schottky contact (SC) with Schottky barriers ranging from 0.36 to 0.49 eV, depending on the stacking configurations. The TaSe2/WSe2 M-S heterostructure can be considered as a promising M-S contact for next-generation electronic Schottky devices owing to its small tunneling resistivity of about 2.14 × 10-9 Ω cm2. More interestingly, the TaSe2/WSe2 M-S heterostructure exhibits tunable contact types and contact barriers under the application of an electric field. A negative electric field induces a transition from Schottky contact type to ohmic contact (OC) type. On the other hand, a positive electric field leads to a transformation from p-type SC to n-type SC. Our findings provide valuable insights into the practical applications of the TaSe2/WSe2 M-S heterostructure towards next-generation electronic devices.

Structure and properties of the FLiNaK – LaF3 melt obtained with neural network potential

Accurate and efficient prediction of the thermochemical properties of the melts applicable in molten salt reactors could be made if the proper machine learning model is used. In this paper, the neural network potential for simulation of 85 % (LiF – NaF – KF)eut. – 15 % LaF3 molten mixture was developed based on ab initio data. In spite of multiple atomic types, the model of a moderate size showed small root mean squared errors in energy and forces of 0.5 meV/atom and 39 meV/Å, respectively. Then the neural network potential was employed to calculate local structure, density, self-diffusion coefficients, heat capacity, thermal conductivity, and thermal diffusivity for a range of temperatures. We found that the addition of LaF3 to the eutectic mixture of alkali fluorides results in a reduction the melt ability to store and transfer heat. The strong effect observed here is the reduction in heat capacity by 20–30 %. The analysis of the local structure details reveals the existence of [LaF6], [LaF7] and [LaF8] groupings, with the most probable being [LaF7] and the La – F separation averaged over the ensemble of 2.35 Å.