A Novel Integrated Approach for Chemical Structure Elucidation Using SEM, EDS, and Monte Carlo Simulations

A composition-informed multimodal analytical framework is presented that integrates scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), gamma-ray spectrometry, and Monte Carlo N-particle (MCNP-5) simulations for the comprehensive chemical and structural characterization of inorganic and nuclear-relevant materials. SEM provides detailed microstructural information, while EDS delivers experimentally resolved elemental compositions that are embedded into MCNP-5 photon-transport models. Mass attenuation coefficients and full-energy peak efficiencies were evaluated at photon energies of 661.7 keV, 1173.2 keV, and 1332.5 keV.The MCNP-5 results exhibited excellent agreement with XCOM theoretical predictions, with deviations confined within 2% to 5% across low-, medium-, and high-Z materials. The framework successfully discriminated between chemically similar salts, hydrated and anhydrous phases, and cadmium- and uranium-bearing compounds, with concentrations ranging from 60.41 to 88.15 mass %. By coupling the microstructural characterization with composition-informed radiation-transport modeling, the proposed methodology provides a robust, nondestructive, and predictive tool for material identification, with direct applicability to nuclear forensics, safeguards verification, and radiochemical analysis.