SiO4 Tetrahedra Research Articles

1H, 29Si and 119Sn double and triple resonance NMR spectroscopy of the small-pore framework sodium stannosilicate Na2SnSi3O9·2H2O

The small-pore framework sodium stannosilicate AV-10, chemical composition Na2SnSi3O9·2H2O and known crystallographic structure, was synthesized by hydrothermal crystallization. This stannosilicate is built up of a three-dimensional network of corner-shared SiO4 tetrahedra and SnO6 octahedra. The SnO6 sites are linked to six SiO4 tetrahedra (Sn(6Si)) while each of the two crystallographically different SiO4 units are connected to two SnO6 and SiO4 units (Si(2Si,2Sn)). This material was used as model compound for developing a solid-state MAS NMR strategy aimed on the challenges and possibilities for structural studies, particularly considering the short and medium range order to verify the connectivity of SiO4 and SnO6 of such compounds despite the low natural abundances of 4.68% for 29Si and 8.59% for 119Sn nuclei as a real challenge. 29Si{119Sn} and 119Sn{29Si} REDOR (Rotational-Echo Double-Resonance) NMR measurements after 1H cross-polarization (CP) were carried out. The REDOR curves show a significant change after the “normal” quadratic short time evolution from which both (i) the shortest internuclear 29Si – 119Sn distances (and vice versa) and (ii) the number of corner-sharing SiO4 tetrahedra around the SnO6 octahedra (and vice versa) can be obtained. Based on these data, optimized 29Si{119Sn} and 119Sn{29Si} REPT-HMQC (Recoupled Polarization Transfer-Heteronuclear Multiple-Quantum Correlation, again after 1H CP) experiments were implemented, which directly show those heterogroup connectivity as correlation peaks in a 2D spectrum. This information was also obtained using 2D29Si{119Sn}-J-Coupling NMR experiments. Furthermore, 2D29Si INADEQUATE NMR experiments are also feasible, showing the connectivity of SiO4 tetrahedra. The combination of REDOR, REPT-HMQC, J-Coupling and INADEQUATE experiments yielded a complete analysis of the short and medium range structure of this microporous stannosilicate, in agreement with the previously published structure obtained Ab Initio from powder X-Ray diffraction data (XRD).

Designing Silicates as Deep-UV Nonlinear Optical (NLO) Materials using Edge-Sharing Tetrahedra.

Discovering new deep-ultraviolet (DUV) nonlinear optical (NLO) materials is currently a great challenge. The reported DUV NLO materials are almost exclusively borates or phosphates. Silicates-the largest constituent of the earth's crust-are excluded owing to their weak second harmonic generation (SHG) response. We report a silicate, Li2 BaSiO4 , with edge-sharing LiO4 -SiO4 tetrahedra that achieves the balance between a short UV absorption edge, below 190 nm, and a large SHG response, 2.8×KDP. The SHG intensity is the largest for silicates without second-order Jahn-Teller cations, and exceeds that of non-isomorphic Li2 SrSiO4 by more than an order of magnitude. As such Li2 BaSiO4 may be seen as a promising DUV-UV NLO material. This research indicates that edge-sharing tetrahedra is a new design parameter for discovering new DUV NLO materials.

Designing Silicates as Deep‐UV Nonlinear Optical (NLO) Materials using Edge‐Sharing Tetrahedra

AbstractDiscovering new deep‐ultraviolet (DUV) nonlinear optical (NLO) materials is currently a great challenge. The reported DUV NLO materials are almost exclusively borates or phosphates. Silicates—the largest constituent of the earth's crust—are excluded owing to their weak second harmonic generation (SHG) response. We report a silicate, Li2BaSiO4, with edge‐sharing LiO4–SiO4 tetrahedra that achieves the balance between a short UV absorption edge, below 190 nm, and a large SHG response, 2.8×KDP. The SHG intensity is the largest for silicates without second‐order Jahn–Teller cations, and exceeds that of non‐isomorphic Li2SrSiO4 by more than an order of magnitude. As such Li2BaSiO4 may be seen as a promising DUV‐UV NLO material. This research indicates that edge‐sharing tetrahedra is a new design parameter for discovering new DUV NLO materials.

Hydraulic Activity and Microstructure Analysis of High-Titanium Slag.

To explain the relationship between the hydration activity of high-titanium slag and its microstructure, the hydration activity of high-titanium slag was determined, then the mineral phase and microstructure characteristics of high-titanium slag glass phase and blast furnace slag were investigated using a series of analytical methods, which contain X-Ray Diffraction (XRD), Scanning Electronic Microscope (SEM), Fourier Transform Infrared spectroscopy (FTIR), Raman spectroscopy, and Nuclear Magnetic Resonance spectroscopy (NMR). The results showed that in slow-cooled high-titanium slag, the hydration inert mineral content was about 98%, and the glass phase content was less than 2%, hence, the hydration activity of slow-cooled high titanium slag accounted for less than 25% of that of the blast furnace slag. The content of the glass phase in water-quenched high-titanium slag was 98%, but the microstructure of the glass phase was very different from that of the blast furnace slag. The glass phase of high-titanium slag has stable forms, which are TiO44− monomers, chain or sheet units O–Ti–O, and a small amount of 6-coordination Ti4+. The Ti makes the SiO4 tetrahedron in a glass phase network not only a monosilicate, but more stable forms of disilicates and chain middle groups also appeared. The relative bridge oxygen number increased to 0.2, hence, the hydration activity of water-quenched high-titanium slag took up less than 37% of that of the blast furnace slag.

Isostructural and Multivalent Anion Substitution toward Improved Phosphate Cathode Materials for Sodium-Ion Batteries.

Polyanion-type phosphate materials are highly promising cathode candidates for next-generation batteries due to their excellent structural stability during cycling; however, their poor conductivity has impeded their development. Isostructural and multivalent anion substitution combined with carbon coating is proposed to greatly improve the electrochemical properties of phosphate cathode in sodium-ion batteries (SIBs). Specifically, multivalent tetrahedral SiO4 4- substitute for PO4 3- in Na3 V2 (PO4 )3 (NVP) lattice, preparing the optimal Na3.1 V2 (PO4 )2.9 (SiO4 )0.1 with high-rate capability (delivering a high capacity of 82.5 mAh g-1 even at 20 C) and outstanding cyclic stability (≈98% capacity retention after 500 cycles at 1 C). Theoretical calculation and experimental analyses reveal that the anion-substituted Na3.1 V2 (PO4 )2.9 (SiO4 )0.1 reduces the bandgap of NVP lattice and enhanced its structural stability, Na+ -diffusion kinetics and electronic conductivity. This strategy of multivalent and isostructural anion substitution chemistry provides a new insight to develop advanced phosphate cathodes.

Tremolite-actinolite fiber coatings of sub-nanometer silica-rich particles in lungs from deceased Quebec miners.

Tremolite-actinolite (TA) fibers from the lungs of deceased former Quebec mine workers were found to be coated with sub-nanometer particles. Qualitative chemical analyses were performed on the particles indicating that they were composed of silicon and oxygen. The crystal lattice structure of all amphibole minerals, including the TA series, is arranged as pairs of linear chains of SiO4 tetrahedra that are linked together to form double chains. Our observations of the TA fibers from miner's lungs, made using a high-resolution transmission electron microscope, indicated that the tetrahedral silica chains were progressively split, forming dispersed sub-nanometer particles. The non-tetrahedral sites were removed at the surface of the TA fibers, presumably by the oxidation process involved in attempted phagocytosis, which also resulted in fragmentation of the tetrahedral chains. It was found that the silicon-rich particles (SRPs) were variable in diameter, consistent with fragments formed from the splitting of the tetrahedral chains. The TA fibers from lungs displayed coatings and linear interior zones of SRP parallel to the planes of longitudinal fiber splitting. The literature on very small nanoparticles is consistent with deep penetration of SRP into cell DNA interiors, oxidative stress, and carcinogenesis.

Infrared and Raman spectroscopy study of Si1-xGexO2 solid solutions with α-quartz structures.

Single crystals of α-quartz-type Si1-xGexO2 (x <0.12), grown under hydrothermal conditions in NH4F solutions, were investigated using infrared (IR) and Raman spectroscopy. Compositional dependencies of the IR absorption spectra were found both for the fundamental and combination vibrations. With an increase in Ge content in the crystals, new absorption bands, corresponding to the vibrations of OGeO in the GeO4 tetrahedra (670, 930, 1010, 2125cm-1), appeared, and the intensities of the absorption bands of OSiO in the SiO4 tetrahedra (263, 695, 2137, doublet at 2326 and 2333, 2499, 2599, 2673cm-1) decreased. The shifts in the absorption bands at 354, 511, 2499 and 2673cm-1 to lower wavenumbers linearly depends on the Ge content and are characteristic of vibrations in the SiOGe chains. The origin of some combinational vibrations is also clarified. A combination vibration that caused the band at 1395cm-1 was formed by vibrations with wavenumbers of 263 (type E) and 1170cm-1 (type E). The bands at 2499 and 2673cm-1 were composed of the band at 354cm-1 and two vibrations at 1083cm-1 (type E) and by two vibrations at 1170cm-1 (type E), respectively.

Synthesis and spectroscopic investigations of trivalent europium-doped M2SiO5 (M = Y and Gd) nanophosphor for display applications

Synthesis of trivalent europium ion-doped Y2SiO5 (YSO) and Gd2SiO5 (GSO) was carried out via sol–gel combustion technique using organic fuel. The optical and structural properties of these phosphors were analyzed. The structural investigations of the samples were studied using X-ray diffraction (XRD), Fourier transformation infrared (FTIR) and transmission electron microscopy (TEM). XRD patterns show monoclinic crystal lattice (space group P21/c) for M2SiO5 (M = Y and Gd) host materials, irrespective of metals (Y and Gd) and change in temperature upto 1050 °C. The increased intensity of XRD peaks with rise in temperature indicates the increase in crystalline nature of the phosphors. FTIR bands at 880–1020 cm−1 confirm the presence of SiO4 tetrahedra with layered structure and support XRD results. TEM images depict the spherical nanoparticles with filled morphology, narrow size distribution and slightly agglomerated crystallites of the samples. The crystallite sizes of phosphors from TEM analysis are promising with that calculated by Scherer’s formula using XRD data. Energy-dispersive X-ray analysis (EDAX) shows the composition of elements present in small area of sample. The spectra show a number of peaks that belongs to various elements integrated with the host framework. The photoluminescence (PL) emission spectra of Eu3+-doped samples showed 5D0 → 7Fj (j = 1, 2 and 3) transitions under 393–394 nm excitation. Strong red emission corresponding to hypersensitive 5D0 → 7F2 transition (611 nm) suggested the presence of Eu3+ ions in a site having absence of centre of symmetry. Due to advantageous properties such as intense photoluminescence and high crystallinity these nanophosphors could possess potential applications in the mercury-free lighting sources and modern display devices.

Neutron Diffraction and Raman Studies of the Incorporation of Sulfate in Silicate Glasses.

The oxidation state, coordination, and local environment of sulfur in alkali silicate (R2O–SiO2; R = Na, Li) and alkali/alkaline-earth silicate (Na2O–MO–SiO2; M = Ca, Ba) glasses have been investigated using neutron diffraction and Raman spectroscopy. With analyses of both the individual total neutron correlation functions and suitable doped–undoped differences, the S–O bonds and (O–O)S correlations were clearly isolated from the other overlapping correlations due to Si–O and (O–O)Si distances in the SiO4 tetrahedra and the modifier–oxygen (R–O and M–O) distances. Clear evidence was obtained that the sulfur is present as SO42– groups, confirmed by the observation in the Raman spectra of the symmetric S–O stretch mode of SO42– groups. The modifier–oxygen bond length distributions were deconvoluted from the neutron correlation functions by fitting. The Na–O and Li–O bond length distributions were clearly asymmetric, whereas no evidence was obtained for asymmetry of the Ca–O and Ba–O distributions. A consideration of the bonding shows that the oxygen atoms in the SO42– groups do not participate in the silicate network and as such constitute a third type of oxygen, “non-network oxygen”, in addition to the bridging and non-bridging oxygens that are bonded to silicon atoms. Thus, each individual sulfate group is surrounded by a shell of modifier and is not connected directly to the silicate network. The addition of SO3 to the glass leads to a conversion of oxygen atoms within the silicate network from non-bridging to bridging so that there is repolymerization of the silicate network. There is evidence that SO3 doping leads to changes in the form of the distribution of Na–O bond lengths with a reduction in the fitted short-bond coordination number and an increase in the fitted long-bond coordination number, and this is consistent with repolymerization of the silicate network. In contrast, there is no evidence that SO3 doping leads to a change in the distribution of Li–O bond lengths with a total Li–O coordination number consistently in excess of 4.

Ab Initio Molecular Dynamics of CdSe Quantum-Dot-Doped Glasses.

We have probed the local atomic structure of the interface between a CdSe quantum dot (QD) and a sodium silicate glass matrix. Using ab initio molecular dynamics simulations, we determined the structural properties and bond lengths, in excellent agreement with previous experimental observations. On the basis of an analysis of radial distribution functions, coordination environment, and ring structures, we demonstrate that an important structural reconstruction occurs at the interface between the CdSe QD and the glass matrix. The incorporation of the CdSe QD disrupts the Na-O bonds, while stronger SiO4 tetrahedra are reformed. The existence of the glass matrix breaks the stable 4-membered (4MR) and 6-membered (6MR) Cd-Se rings, and we observe a disassociated Cd atom migrated in the glass matrix. Besides, the formation of Se-Na and Cd-O linkages is observed at the CdSe QD/glass interface. These results significantly extend our understanding of the interfacial structure ofCdSe QD-doped glasses and provide physical and chemical insight into the possible defect structure origin of CdSe QD, of interest to the fabrication of the highly luminescent CdSe QD-doped glasses.

Melting behavior of SiO2 up to 120 GPa

The structure of liquid silicates is commonly described as a statistical mixture of various atomic entities with relative abundances that can vary with pressure, temperature and composition. Unfortunately, this view remains largely theoretical due to scarce experimental reports on the silicate melt structure, in particular under pressure. We performed X-ray diffraction of the SiO2 end-member to probe the melting curve up to ~120 GPa and 7000 K, and the melt structure up to ~80 GPa. We confirm the steep increase of the melting curve above ~14 GPa when stishovite becomes stable over coesite in subsolidus conditions, with a slope of about 80 K/GPa. Then, around 45 GPa and 5400 K, the melting curve flattens significantly, an effect most likely reflecting the densification of the SiO2 melt structure. The signal of diffuse X-ray scattering is compatible with a change of the Si coordination number from 4 to 6 along the melting curve, in agreement with previous works reporting a similar evolution during the cold compression of SiO2-glass. Because of the limited pressure range (within 10 to 20 GPa) in which the melting curve changes its slope, we speculate a difficult coexistence of tetrahedral SiO4 and octahedral SiO6 units in SiO2 melt at high pressures.

Thermomechanical properties of zero thermal expansion materials from theory and experiments.

Origin and composition dependence of the anisotropic thermomechanical properties are elucidated for Ba1-xSrxZn2Si2O7 (BZS) solid solutions. The high-temperature phase of BZS shows negative thermal expansion (NTE) along one crystallographic axis and highly anisotropic elastic properties characterized by X-ray diffraction experiments and simulations at the density functional theory level. Ab initio molecular dynamics simulations provide accurate predictions of the anisotropic thermal expansion in excellent agreement with experimental observations. The NTE considerably decreases with increasing Sr content x. This is connected with the composition dependence of the vibrational density of states (VDOS) and the anisotropic Grüneisen parameters. The VDOS shifts to higher frequencies between 0-5 THz due to substitution of Ba with Sr. In the same frequency range, vibrational modes contributing most to the NTE are found. In addition, phonon calculations using the quasi-harmonic approximation revealed that the NTE is mainly connected with deformation of four-membered rings formed by SiO4 and ZnO4 tetrahedra. The thermomechanical and vibrational properties obtained in this work provide the basis for future studies facilitating the targeted design of BZS solid solutions as zero or negative thermal expansion material.

Na2Mg1−xZnxSiO4 (0 ≤ x ≤ 1): Noncentrosymmetric Sodium Metal Silicate Solid Solutions with Ultraviolet Nonlinear Optical Properties

Stoichiometrically equivalent noncentrosymmetric (NCS) sodium metal silicates, Na2MgSiO4 and Na2ZnSiO4, and their solid solutions have been synthesized via solid‐state reactions. The structures of the reported materials were determined by powder X‐ray diffraction using the Rietveld method. A careful structural analysis indicates that the unit cell volumes of Na2Mg1−xZn xSiO4 solid solutions decrease as more Zn2+ cations are doped into the site of Mg2+. Also, the synthesized silicate solid solutions revealed three‐dimensional frameworks consisting of highly distorted yet well‐aligned MgO4 (or ZnO4) and SiO4 tetrahedra. The title compounds exhibit very large band gaps ranging from 5.57 to 6.05 eV. Second‐harmonic generation (SHG) measurements indicate that the solid solutions are phase‐matchable and the SHG efficiencies increase as more d10 cation, Zn2+, is added to the backbone. A complete characterization is presented along with the explanation of the structure‐SHG property relationship.

Behavior of Catapleiite under Heating and Crystal Structure of its High-Temperature Transformation Product, a New Phase Na6Zr3[Si9O27] with Nine-membered Rings of SiO4 Tetrahedra

Thermal behavior of catapleiite, ideally Na2ZrSi3O9 ⋅ 2H2O, has been investigated with the X-ray diffraction, electroconductivity measurements using impedance spectroscopy, dynamic scanning calorimetry, thermal gravimetry, and infrared spectroscopy. The high-temperature transformation product of catapleiite obtained after annealing of catapleiite at 1000°C has been studied. This is a new microporous zirconosilicate, ideally Na6Zr3[Si9O27], representing a new structural type. It is hexagonal, P63/mcm, a = 11.5901(9), c = 9.9546(9) A, V = 1158.05(16) A3. Its crystal structure model has been obtained using single-crystal X-ray diffraction data and refined by the Rietveld method on the basis of the powder X-ray diffraction data (R = 3.87%). The structure is based on the heteropolyhedral framework, which substantially differs from that of catapleiite and is built by nine-member rings Si9O27 formed by SiO4 tetrahedra linked with isolated ZrO6 octahedra. Extraframework Na cations are located in broad channels of the framework and between the tetrahedral Si9O27 rings.

Solubility of Nd3+ and Ce4+ in co-doped simulated radioactive contaminated soil after microwave vitrification

In order to rapidly inhibit the migration of nuclides in heavily contaminated soil, microwave sintering technology was used to vitrify the soil without other additive agents. In this study, Nd2O3 and CeO2 in different mass ratio were simultaneously doped into soil to simulate An3+ and An4+ radioactive contaminated soil. These simulative contaminated soil were sintered by microwave at 1300 °C for 30 min to achieve vitrification. It was found that the total solid solubility could reach to 30 wt%, and slight crystallization appeared when the total solid solubility was 31 wt%. The FT-IR analysis disclosed the modification of the glass network structure with increased doping content and found that the tetrahedral SiO4 units existed mainly in a sheet form.

Structural evolution of fused silica below the glass-transition temperature revealed by in-situ neutron total scattering

The common belief that glass structure is completely frozen-in at room temperature is challenged at both macroscopic and atomic scales. Here, we demonstrate an analytical method to elucidate the fine details of a continuous structural change of fused silica (FS) at temperatures below the glass-transition temperature using in-situ neutron total scattering. We find that the SiO4 tetrahedron expands through the entire temperature range with a local coefficient of thermal expansion of 9.1 × 10−6 K−1, while the average medium-range distance, derived from the first sharp diffraction peak of the structure factor, expands at a rate of 21 × 10−6 K−1. Such an expansion difference reflects glass-structure changes within the “rigid-unit mode” model, where each tetrahedron behaves as a rigid unit and the flexible rotations between rigid units lead to more than two times higher medium-range thermal expansion. We further demonstrate that such rotations change the shape of individual rings, leading to a measurable change in the first sharp diffraction peak (FSDP). This study paves the way to measure the structural changes of other silicate glasses, especially through the glass transition.

Synthetic analogues of natural titanosilicate mesoporous minerals as potential functional materials. Synthesis and application

Phase formation upon hydrothermal crystallization in the Na2O-TiO2-SiO2-H2SO4- H2O system has been studied in depth. The obtained results provided the basis for the development of technology for new types of ion-exchangers with the structure of the mineral ivanyukite - Na4(TiO)4(SiO4)34-6 H2O. It was shown that an excessive amount of Na and Si with respect to Ti (mol) and an alkaline medium up to pH 12 affect the rate of the ivanyukite crystallization. The optimal conditions producing the pure ivanyukite phase with designed structure, chemical composition and morphology have been found. The framework composes corner-sharing SiO4 tetrahedra and TiO6 octahedra linked through bridging oxygen atoms and provide pore system with channels containing H2O molecules and exchangeable Na+cations. The synthetic ivanyukite with wide-pore microporous framework is considered to be perspective cation-exchanger.

Crystal-Chemical Properties of Synthetic Almandine-Pyrope Solid Solution by X-Ray Single-Crystal Diffraction and Raman Spectroscopy

Crystal-chemical properties of synthetic Almandine-Pyrope (Alm-Pyr) solid solutions were investigated by X-ray single-crystal diffraction and Raman spectroscopy. Garnet solid solution with different compositions were synthesized from powder at 4.0 GPa and annealed at 1200 °C for 48 h by a multi-anvil pressure apparatus. Garnet crystals with different sizes (about 60–1000 μm) were obtained from synthesis. The results of X-ray single-crystal diffraction show that the unit cell constants decrease with increasing Pyr contents in the synthetic Alm-Pyr crystals due to the smaller ionic radius of Mg2+ in eightfold coordination than that of Fe2+. The data exhibit obviously positive deviations from ideal mixing volumes across the Alm-Pyr join which may be caused by the distortion of the SiO4 tetrahedron. Moreover, the significant decrease in the average M-O bond length and volume of the [MgO8]/[FeO8] dodecahedron with increasing Pyr contents are the most important factors to the decrease in the Alm-Pyr crystal unit cell constant and volume. On the other hand, selected bond distances (average &lt;M-O&gt;, &lt;Al-O&gt;, and &lt;D-O&gt; distances) have a linear correlation with the unit-cell parameter, but the &lt;Si-O&gt; distance has nonlinear correlation. With increasing the unit-cell parameter, the average &lt;M-O&gt; distance increases significantly, followed by the average &lt;D-O&gt; and &lt;Al-O&gt; distances. While the &lt;Si-O&gt; distance changes negligibly further confirming the conclusion that the significant decrease of the average M-O bond length of the [MgO8]/[FeO8] dodecahedron with increasing Pyr contents are the most important factors to the decrease in the Alm-Pyr crystal unit cell volume. In the Raman spectra collected for the Alm-Pyr solid solutions, Raman vibration mode assignments indicate that the Raman vibrational spectra change along the Alm-Pyr binary solution. The mode frequencies of Si-O stretching, Si-O bending, and the rotation of the SiO4-tetrahedron (R(SiO4)) decrease linearly, while the translational modes of the SiO4-tetrahedron (T(SiO4)) increase with increasing Alm contents.

The Site Occupancy Assessment in Beryl Based on Bond-Length Constraints

The site preference for each cation and site in beryl based on bond-length calculations was determined and compared with analytical data. Tetrahedral SiO4 six-membered rings normally have no substitutions which results from very compact Si4+–O bonds in tetrahedra. Any substitution except Be would require significant tetrahedral ring distortion. The Be tetrahedron should also be negligibly substituted based on the bond-valence calculation; the tetrahedral Li–O bond length is almost 20% larger than Be2+–O. Similar or smaller bond lengths were calculated for Cr3+, V3+, Fe3+, Fe2+, Mn3+, Mg2+, and Al3+, which can substitute for Be but also can occupy a neighboring tetrahedrally coordinated site which is completely vacant in the full Be occupancy. The octahedral site is also very compressed due to dominant Al with short bond lengths; any substitution results in octahedron expansion. There are two channel sites in beryl: the smaller 2b site can be occupied by Na+, Ca2+, Li+, and REE3+ (Rare Earth Elements); Fe2+ and Fe3+ are too small; K+, Cs+, Rb+, and Ba2+ are too large. The channel 2a-site average bond length is 3.38 Å which allows the presence of simple molecules such as H2O, CO2, or NH4 and the large-sized cations-preferring Cs+.

Automation of the process and mathematical processing of the results of annealing the hemispherical resonators

Isotropy of physical properties and strength of quartz glass makes it a good material for use as resonators in aircraft navigation systems, in complex optical systems and automation elements. To form a solid surface, it is necessary to create siloxane bonds, consisting of silicon - oxygen compounds forming the structural unit of quartz glass of the SiO4 tetrahedron. For this purpose, an automated resistance furnace operating under the control of a personal computer was developed, and for processing of the results of surface quality, a computer program «Method of lying drop» written in Delphi 7.0 was used. The results of twelve measurements for each temperature are as follows: annealing temperature, mean square deviation, mean square sampling error, the value of the wetting angle, confidence interval, confidence probability, student coefficient. The calculation results can be displayed on the screen or in an external file. The program interface is convenient and clear.