一般財団法人材料科学技術振興財団　MST Product Lineup

In molecular dynamics simulations, the motion of particles (atoms and molecules) is simulated by applying Newton's equations of motion to individual particles, and the physical properties of the system are calculated based on statistical thermodynamics, along with evaluating the response and dynamics to external fields such as temperature and pressure. The results obtained are effective for predicting the structure and properties of materials and contribute to solving problems in research and development involving materials engineering and molecular biology.

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EI method: It is capable of detecting both inorganic and organic compounds, making it suitable for initial qualitative analysis. PI method: It allows detection while maintaining the molecular structure through soft ionization.

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The gas chromatography time-of-flight mass spectrometer (GC-TOF MS) allows for the acquisition of precise mass information by using a time-of-flight mass spectrometer to detect components separated by GC. Compared to the integer mass information obtained from a typical quadrupole mass spectrometer, the accuracy of qualitative analysis is improved. Additionally, it is equipped with various ionization methods; the hard ionization method, EI, provides partial structural information, while the soft ionization method, FI, yields molecular weight information. By combining different ionization methods, the range of analytes that can be qualitatively analyzed is expanded. Furthermore, it is also possible to directly introduce samples into the ionization chamber, allowing for the evaluation of samples that are difficult to introduce via GC, such as thermally unstable substances and non-volatile compounds.

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Among the various forms of medication, tablets are widely used, but not much is known about the state of each component within them. To gain insights into the distribution of active ingredients within tablets, we conducted TOF-SIMS analysis on the cross-section of commercially available cold medicine tablets. In the outer layer of the tablet, SiO2, presumed to be derived from lubricant components, was detected almost uniformly, while inside, the active ingredients acetaminophen, anhydrous caffeine, dl-methyl ephedrine, and noscapine were found to be dispersed in different areas.

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It achieves high positional accuracy and wide-area cross-section production, making it usable as a new large-capacity analysis application. Even small structures within a large area can be targeted for processing, enabling wide-area structural analysis.

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Analysis targets (Information such as composition and crystal structure is required for calculations) ? The main analysis targets are systems with periodicity, such as crystals. ? Calculations for systems with amorphous structures, surfaces, and interfaces are also possible. Obtained physical property information ? Crystal structure parameters (lattice constants, atomic arrangements, etc.) ? Electronic structure and spin states (charge distribution, band structure, Fermi surface, magnetic moments, etc.) ? Chemical bonding states such as covalent bonds and ionic bonds ? Stable structures and defect formation energies when lattice defects such as atomic substitutions and vacancies are present ? Formation energies and atomic arrangements of surfaces and interfaces ? Information related to chemical reactions, such as activation energies and structures of intermediates ? Electronic response characteristics such as dielectric functions, electrical resistivity, and Seebeck coefficients ? Thermodynamic quantities of solids, such as specific heat ? Various spectroscopic spectra (XPS, XAFS, etc.)

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Tensile Test It is possible to perform X-ray CT measurements while applying stress in the direction of pulling the sample. Compression Test It is possible to perform X-ray CT measurements while applying pressure in the direction of compressing the sample. Temperature Control It is possible to perform X-ray CT measurements while adjusting the temperature of the stage.

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The Corona Charged Aerosol Detector (CAD) detects components after they have been separated by HPLC and nebulized, followed by solvent removal. Therefore, volatile substances cannot be detected, but everything else is subject to detection. In CAD, particles are given a charge, and by measuring the amount of that charge, an area value corresponding to the amount of the component is obtained. In the case of a UV detector, the area value can vary significantly depending on the component, even at the same concentration, but in CAD, the difference in area values is about 10%. 1. Non-volatile and semi-volatile substances can be detected even if they do not have UV absorption. 2. Consistent responsiveness is obtained depending on the weight of the substance, allowing for semi-quantitative analysis even without standard samples. 3. High sensitivity detection is possible regardless of chemical structure (detection limits are around several hundred pg to several ng). 4. Gradient analysis is possible.

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The Corona Charged Aerosol Detector (CAD) shows almost identical area values for different components if they are at the same concentration under the same analytical conditions. In gradient separation, the organic solvent composition when each component reaches the detector differs, leading to changes in sensitivity; however, this can be corrected using a reverse gradient system. Semi-quantification can be performed using calibration curves created from different components, allowing for the estimation of the quantity of components without standard samples.

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The probe tip made of SiO2 is coated with Pd, and the probe itself acts as a resistive element. Therefore, when current flows through the probe tip, a temperature rise occurs, and when it comes into contact with the sample surface, the sample absorbs the heat from the probe. To maintain a constant probe temperature, the amount of electricity supplied to the probe is adjusted, and by plotting the changes in the supplied electricity at each measurement point, the thermal conductivity of the measurement locations (for each material) is visualized as a distribution.

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Environmental Testing Evaluates the resistance of electronic components and devices when subjected to environmental stress. Reliability Evaluation Testing Assesses items related to the reliability and safety of the product.

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TOF-SIMS and MALDI-MS, which are representative mass spectrometry methods for solid sample surfaces, both enable qualitative analysis and imaging analysis. TOF-SIMS, which utilizes hard ionization methods, can detect inorganic and organic components with masses up to several hundred with high sensitivity. On the other hand, MALDI-MS, which employs soft ionization methods, can detect polymers in the range of thousands to tens of thousands. Additionally, the spatial resolution of the images also varies depending on the diameter of the irradiation beam.

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In HAXPES, hard X-rays (Ga radiation) are used for excitation, which results in different positions of the Auger peaks compared to the Al and Mg radiation typically used in standard XPS measurements. Therefore, even in samples where the photoelectron peaks and Auger peaks overlap in Al and Mg measurements, this overlap can be avoided in Ga measurements, allowing for a detailed evaluation of the bonding states. This document presents the spectra of Kovar (an alloy of Fe, Ni, and Co) and GaN measured using Ga radiation (equipped with HAXPES) and Al and Mg radiation (equipped with XPS).

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- Phosphorescence has a longer lifespan compared to fluorescence, and it often becomes thermally deactivated due to quenching by oxygen or the motion and collisions of solvents, making it difficult to measure at room temperature in most cases. Therefore, phosphorescence measurements are generally conducted at low temperatures. The fluorescence spectrometer owned by MST can cool samples to liquid nitrogen temperatures, allowing for phosphorescence measurements. - To perform phosphorescence measurements, it is necessary to measure the emission lifetime of phosphorescence and appropriately set the opening and closing time of the shutter integrated into the device based on the results. By establishing suitable measurement conditions, it is possible to distinguish and observe phosphorescence from fluorescence. This document explains the measurement of phosphorescence emission lifetime and phosphorescence measurements.

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NMR is typically performed using the resonance signals of deuterium (2H or D) nuclei in deuterated solvents for reasons such as ensuring the stability of the magnetic field. However, by using the resonance signals of proton (1H) nuclei, measurements can also be conducted with light solvents (i.e., regular solvents) (No-D measurement method). The effective measurements for the No-D method are as follows: - Measurements to evaluate interactions with light solvents (e.g., degradation studies in light solvents) - Measurements of samples that cannot use deuterated solvents (e.g., samples in the biochemical field such as proteins) - Measurements of samples containing volatile components - Measurements of samples for which no dissolvable deuterated solvents are available.

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The characteristics and reliability of lithium-ion secondary batteries are greatly influenced by materials, among which the impact of the electrolyte is said to be significant. Commercial products in various shapes, such as cylindrical and laminated types, can have their electrolytes extracted using appropriate methods, allowing for the identification of organic solvents and additives. The following case involves extracts from prismatic batteries, confirming the use of ethylene carbonate (EC), ethyl methyl carbonate (EMC), and diethyl carbonate (DEC) as organic solvents, and fluoroethylene carbonate (FEC) as an additive.

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The electrolyte of lithium-ion secondary batteries can be qualitatively and quantitatively analyzed using GC/MS. In the example below, ethylene carbonate (EC) and ethyl methyl carbonate (EMC) were identified as organic solvents, and vinylene carbonate (VC) was identified as an additive. It is also possible to determine the composition ratio of the solvents and the content of the additives. Additionally, other additives such as fluoroethylene carbonate (FEC) and ethylene sulfite (ES) can also be evaluated.

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The separator, which is a key component material of batteries, influences the characteristics and safety of the battery due to its porosity, shape, and other factors. Currently, mainstream polymer materials such as polyethylene (PE), polypropylene (PP), or their composite materials have low softening points, with PE being around 125°C and PP around 155°C. We will introduce a case where the structure of a PP separator with a low softening point was observed, and cooling was performed during cross-section processing to suppress degradation for evaluation.

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Resveratrol is a type of polyphenol and a substance that has garnered attention as a natural antioxidant. Resveratrol, which is abundant in grape skins, is also present in red wine made from whole grape skins. This document presents an analytical case in which the amount of resveratrol in three types of commercially available red wine was measured and compared using the LC/MS/MS method.

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We analyzed the surface components of three types of commercially available food wrap films (A, B, C) using TOF-SIMS. In this document, we focused on the outermost surface of the wrap films, as shown in Figure 1.

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IGZO thin films, which are transparent oxide semiconductors, are being researched and developed as TFT materials for displays. IGZO is a material whose properties change based on the composition of the thin film and the amount of impurities within it, making it important to obtain information about the composition and impurities. This time, we will introduce a case where the main components and the amounts of metallic impurity elements in IGZO powder, the raw material for the thin film, were evaluated with high precision using ICP-MS. Analysis is possible not only for powders but also for bulk and thin films.

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We created skin tissue samples and evaluated the distribution of biogenic components in freeze-dried samples using TOF-SIMS. Since TOF-SIMS identifies components based on the mass of molecular ions, it does not require labels such as fluorescent substances, allowing for the evaluation of distribution without the influence of labeled materials. The mapping results confirmed that arginine, a natural moisturizing factor (NMF), and cholesterol, which retains moisture as an intercellular lipid, are localized in the stratum corneum. This method is also effective for assessing the permeation state during drug application.

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The surface of the hair cuticle is covered with a lipid called 18-MEA (18-methyl eicosanoic acid). 18-MEA is said to be the source of hair shine and smoothness, and when it decreases due to UV rays or hair coloring, the cuticle becomes more susceptible to damage. In this case, we will present the results of evaluating the differences in 18-MEA on the surfaces of healthy hair (hair near the root that has not been treated with hair color) and damaged hair (hair that has been treated with hair color) using TOF-SIMS.

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Adhesive tapes are used for a wide range of applications, including everyday household uses, as well as in medical, construction, and insulation purposes. The adhesives used for these tapes vary depending on their application, and various materials are employed. This case study introduces an example of structural analysis of the adhesives in commercially available adhesive tapes using thermal decomposition GC/MS method. Measurements of three types of tapes revealed that they each used different materials: acrylate-based, styrene/isoprene-based, and silicone-based.

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Soft X-ray emission spectroscopy (SXES) using synchrotron radiation is widely used as a method to evaluate the electronic states of materials, as it allows for the direct acquisition of the partial density of states (pDOS) near the Fermi level for each element constituting the material. Furthermore, the characteristics of this method include: 1. Information from the bulk can be obtained. 2. It can be evaluated without being affected by charging effects, even for insulators. 3. The detection limit is low (<1 atomic%). These features make it particularly effective for evaluating materials containing light elements (such as B, C, N, O). In this document, we will introduce the SXES spectrum of a GaN substrate as a measurement example.

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CFRP (Carbon Fiber Reinforced Plastic) is a resin material that uses carbon fibers as a reinforcing material, characterized by its lightweight and high strength and rigidity. The internal fiber structure of CFRP was observed using X-ray CT. As a result, we were able to observe clusters of carbon fibers with a diameter of approximately 7 μm, and we also conducted an analysis of the fiber orientation.

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High-resolution HAADF-STEM images reflect the atomic arrangement of crystals, and by simulating STEM images corresponding to various crystal orientations, they help in accurately understanding the relative orientations between crystal grains and the observed images in polycrystalline materials. This document presents a case where STEM images were simulated from the crystal orientation information obtained by the EBSD method for the crystal grains in a polycrystalline neodymium magnet, and compares them with actual high-resolution HAADF-STEM images.

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This document presents a case study of Rietveld analysis applied to the powder X-ray diffraction data of Li(Ni, Mn, Co)O2, which is used as a positive electrode active material in lithium-ion secondary batteries. By seeking a crystal structure model that reproduces the measured powder X-ray diffraction data through simulation, it is possible to precisely calculate crystal structure parameters such as lattice constants, site occupancy rates, and the proportion of cation mixing, which can then be used to discuss the material properties.

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Thermally stable α-alumina is used in a wide range of applications, including heat-resistant materials, semiconductor packages, and components of semiconductor manufacturing equipment. Among these, dense α-alumina is also used as a material for vacuum devices. However, the gases generated when such materials are heated can adversely affect products and equipment, making it important to understand the outgassing from these materials. In this report, we present a case study comparing the outgassing amounts of porous and dense α-alumina using TDS analysis (temperature-programmed desorption gas analysis).

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Polyimide has very high heat resistance and excellent electrical insulation and mechanical properties, making it an essential material not only for electronic components but also for a wide range of fields such as precision machinery, automobiles, and aerospace. In its reliability evaluation, research on imide bonds is important. This document presents an example of XPS measurements conducted on polyimide before and after heating. Changes in the amount of oxygen and the chemical shifts of carbon, nitrogen, and oxygen confirmed that imidization progressed after heating. Additionally, by performing waveform analysis, it is also possible to determine the proportion of polyimide present.

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UV-curable resins harden quickly when exposed to ultraviolet light and are widely used as coating materials and adhesives due to their ease of use. In acrylate resins, which are commonly used materials, the molecular ions of acrylate monomers are difficult to detect using the conventional ionization method of EI in GC/MS analysis, leading to insufficient structural estimation. Here, we introduce a case where, in addition to the partial structural information obtained from the conventional EI method, the use of the soft ionization method FI enabled the detection of molecular ions, allowing for the estimation of the structure of acrylate monomers.

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The electrical, optical, and magnetic properties of semiconductors are strongly influenced by defects and impurities present in the system. Therefore, to achieve the desired material properties, it is necessary to understand and control the behavior of defects and impurities. However, evaluating atomic-level microscopic behavior through experimental methods is challenging, making approaches using computational simulations effective. This document presents a case study using first-principles calculations with the NEB (Nudged Elastic Band) method to evaluate the diffusion pathways and barriers of metal impurities (Fe) in silicon crystals.

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Glass Fiber Reinforced Plastics (GFRP) are inexpensive, lightweight, and high-strength materials. Understanding their components, distribution, and internal structure is an important aspect of product design. This document presents case studies evaluating the components and structure of GF-reinforced PEEK (Poly Ether Ether Ketone) as GFRP material, as well as the degradation components of the resin after UV exposure.

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The electrolyte used in lithium-ion batteries is generally composed of a solvent and an electrolyte salt, and is considered a homogeneous system on a macroscopic scale. However, from a microscopic perspective, phenomena such as solvation occur. Understanding the local structure of lithium-ion solvation and the reactions that occur when inserting into the positive and negative electrodes is important for the design of high-performance battery materials. This document presents a case study that evaluates the microscopic structure of lithium-ion solvation in the electrolyte of lithium-ion batteries using molecular dynamics simulations.

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Many organic materials (resins) may discolor due to aging and other factors. The causes include the formation of conjugated double bonds within the polymer, the degradation of additives contained in the resin, and the transfer of surrounding substances, among others. When the degradation of additives is the cause, the responsible substances can be analyzed by elution using methods such as LC or GC. Here, we provide an overview of the causes of resin discoloration and analysis methods, and introduce a case where the coloring substances responsible for yellowing in polyurethane were separated by LC and qualitatively identified using a combination of PDA and MS.

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The segregation of components and the formation of films on the surface of the positive electrode of lithium-ion secondary batteries are factors that influence the electric capacity. We will introduce a case study on Li(NiCoMn)O2 (NCM), which is used as a positive electrode, where micro-region mapping was conducted using AES, and qualitative analysis of organic components (binder) and active material surface films was performed using XPS and TOF-SIMS. These methods allow for analysis with a series of treatments conducted under an Ar atmosphere, which helps to suppress the alteration of the sample.

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In lithium-ion secondary batteries, Li(NiCoMn)O2 (NCM) used as the positive electrode can achieve higher capacity by increasing the Ni ratio, and it also excels in high-temperature storage, making it suitable for mass production for automotive applications. On the other hand, cation mixing, where Ni ions occupy Li sites, is considered one of the factors contributing to the degradation of secondary batteries. This presentation will introduce a case where the metal content of the positive electrode active material was evaluated using ICP-MS, the crystal structure was assessed using XRD, and the results were used to perform Rietveld analysis to evaluate the proportion of cation mixing.

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Resins (synthetic polymers) are polymers of monomers and have characteristic functional groups depending on their type. Due to their structure, they exhibit properties such as heat resistance, toughness, and electrical insulation, making them widely used in packaging materials, adhesives, paints, and more. Structural analysis is important for understanding the properties of resins, and common analytical methods include FT-IR and thermogravimetric GC/MS. FT-IR allows for the evaluation of functional groups, while thermogravimetric GC/MS enables the assessment of monomers and partial structures, so by combining these two methods, structural analysis of a wide variety of resins becomes possible.

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Resins that excel in chemical resistance and electrical insulation are used as insulators, coatings, and adhesives for various electronic components. FT-IR (Fourier Transform Infrared Spectroscopy) can investigate the causes of defects such as the degree of curing of resins, making it effective for product development. As an example, we will introduce a case where the degree of curing of UV-curable resins was evaluated. It is effective for examining the UV exposure time in adhesives and assessing the curing state when delamination occurs in products.

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Resin materials such as adhesives may release gas components when heated, even after curing. If resin is present in manufacturing equipment, the released gas components can adversely affect the equipment or products, making it important to understand the outgassing components at the actual temperature and atmosphere in which the materials will be used. This case presents the results of analyzing the gas generated by heating epoxy-based adhesive after curing using headspace-GC/MS.

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Next-generation all-solid-state batteries, which are lithium-ion batteries, are expected to have high safety, high energy density, high output, and a wide operating temperature range. In recent years, research and development aimed at practical application has been actively conducted, but there are various development challenges. At MST, we propose evaluation content suitable for solving development challenges based on comprehensive analysis and evaluation of structure, composition, and electrical properties. This document introduces specific examples of development challenges for all-solid-state batteries, their evaluation content, and representative evaluation methods for each component.

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The binder for lithium-ion secondary batteries not only serves as an adhesive between active materials but also needs to be insoluble in the electrolyte. Therefore, the selection of suitable materials for both the positive and negative electrodes is crucial. This document presents cases where the components of the binders used in each electrode sheet were identified by measuring the positive electrode binder using TOF-SIMS and the negative electrode binder using GC/MS, and then comparing the results with a materials library database.

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In the electrolyte of lithium-ion secondary batteries, a combination of high dielectric constant solvents and low viscosity solvents is used to improve electrical conductivity. Additionally, additives and electrolytes (supporting salts) not only facilitate the transport of Li ions but also have the function of forming a film on the electrode surface, requiring various performance characteristics. This paper presents examples of qualitative and quantitative analysis of various components such as solvents, electrolytes, and additives by evaluating the electrolyte itself using ICP-MS, volatile components during electrolyte heating using GC/MS, and the dry residue of the electrolyte using TOF-SIMS.

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The frequency of mask usage has increased to prevent infections caused by viruses, but there is a lack of structural data that serves as a basis for their usage methods and resistance. This document presents the results of an analysis of non-woven masks before and after use using X-ray CT. The analysis revealed that the thickness of the entire mask increased after use, and it was found that sparse areas in the fibers developed within the layers of the non-woven fabric. It is expected that after use, masks may become more susceptible to the infiltration of dust and that the capture of dust fibers may become less effective.

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In anticipation of future demand for antimicrobial agents due to viral infections, this document presents the results of imaging antimicrobial agents and other components in antimicrobial coatings using TOF-SIMS. The antimicrobial coating was formed by spraying an antimicrobial spray containing Ag ions as the antimicrobial component onto a substrate. The analysis revealed that the amount of the antimicrobial component, Ag, did not change even after wiping or rinsing. It was also found that other components besides the antimicrobial agents were present.

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