Solid oxide fuel cells (SOFCs) are high-efficiency energy conversion devices whose performance and durability depend on ionic transport and mechanical compatibility among their constituent materials. Reducing the operating temperature to the intermediate range (600–800 K) requires a detailed understanding of transport mechanisms and thermomechanical behavior at the nanoscale. In this work, atomistic simulations are employed to investigate ionic transport and mechanical properties of key SOFC components, focusing on yttria-stabilized zirconia (YSZ) electrolytes and NiO/YSZ anode microstructures. Classical molecular dynamics simulations were performed for 8 mol% yttria-stabilized zirconia using interatomic potentials reported in the literature [1]. The influence of oxygen vacancy distribution relative to Y3+ dopants was systematically analyzed by considering random, first-neighbor, and third-neighbor vacancy configurations. Diffusion coefficients and ionic conductivity were evaluated for different force fields, revealing a marked sensitivity of the predicted transport properties to force-field parametrization and local dopant–vacancy configurations. This result indicates that the choice of interatomic potential is relevant for describing dopant–vacancy association, which affects ionic conductivity. In parallel, porous anode microstructures composed of NiO and YSZ nanoparticles were constructed following experimentally motivated sintering protocols reported in previous studies [2]. Molecular dynamics simulations were used to reproduce the sintering process and generate representative nanoscale topologies. These structures provide the basis for ongoing calculations of transport and mechanical properties, including elastic moduli, stress–strain response, and thermal compatibility with the electrolyte. The presented results highlight the role of atomistic modeling in quantifying structure–property relationships in SOFC components and support the application of molecular simulations as a complementary tool for the analysis and design of materials operating under intermediate-temperature conditions.