Molecular dynamics (MD) simulations have become essential for understanding diffusion mechanisms in solid-state materials such as ionic conductors, fuel cells, and gas sensors, yet most existing studies and software tools extract only standard metrics, leaving much of the information contained in the trajectories unused. Here we introduce GEMDAT, a user-friendly Python toolkit for site-resolved diffusion analysis of MD simulations of solid-state materials (https://github.com/GEMDAT-repos/GEMDAT). Beyond mean-squared displacements, radial distribution functions, and Arrhenius-based activation energies, GEMDAT provides jump rates, attempt frequencies, site-specific activation energies, rotational diffusion, and percolation. Our tool provides access to vibrational amplitudes, site geometries, and site occupancies—quantities that are also directly comparable to experimental diffraction data. Migration sites can be defined manually or identified automatically from the trajectory. A built-in caching approach, together with rapid visualization capabilities, makes the workflow fast and interactive. We demonstrate GEMDAT on a series of case studies involving crystalline Li- and Na-ion conductors, plastic crystals, amorphous structures, and surface configurations, showing how the code extracts atomic-level structural features and connects them to macroscopic transport properties, thereby guiding the optimization and development of solid-state materials.

By varying the bromine content and cooling method, we are able to induce site disorder in the Li_6-xPS_5-xBr_1+x (x = 0, 0.3, 0.5) system via two routes, allowing us to disentangle the impact of site disorder and chemical composition on conductivity. Through solid-state nuclear magnetic resonance (NMR), we can explore the chemical environment as well as short-range lithium-ion dynamics and compare these to results obtained from neutron diffraction and electrochemical impedance spectroscopy (EIS). We find that the cooling method has a profound effect on the ⁷Li and ³¹P environment that cannot be explained through 4d site disorder alone. The configurational entropy (S_conf) is used as a more complete descriptor of structural disorder and linked to distortions in both the phosphorus and lithium environment. These distortions are correlated to increased intercage movement through ⁷Li T₁ spin-lattice relaxation (SLR) NMR. Further analysis of the prefactors obtained from SLR NMR and EIS allows us to obtain the migrational entropy (ΔS_m). For short-range SLR movement, the ΔS_m correlates well with S_conf, implying that increased intercage movement is related to distortion of the lithium cages as well as a decrease of the intercage distance. Comparison to EIS shows that an increase in short-range movement translates into increased long-range movement in a straightforward manner for slow-cooled samples. However, for quench-cooled samples, this correlation is lost. Lattice softness and phonon-ion interactions are suggested to play an important role in long-range conduction which only becomes apparent when chemical composition and disorder are disentangled. This work shows that by altering one synthesis step, the relationship between site-occupancy-based descriptors (site disorder or S_conf) and lithium dynamics is changed profoundly. Furthermore, it shows that chemical composition and descriptors of site disorder cannot be seen as one and the same, as both play a role that changes with the length scale probed. Finally, it challenges the implicit assumption that increased short-range diffusivity automatically results in increased long-range diffusivity.

European oysters (Ostrea edulis) once covered large areas of the North Sea, but have disappeared due to a combination of overexploitation and the destruction of benthic habitats including hard settlement substrate. Offshore wind parks offer an opportunity for oyster restoration as fishing is banned inside these parks and scour protection provides hard settlement substrate. However, ecological restoration of marine systems is capital-intensive. The success of restoration projects is mainly determined by the choice of methods and techniques and consequently costs. Costs and cost-effectiveness information are therefore key in decision making processes concerning the selection of restoration efforts and techniques. So far, economic viability of marine ecosystem restoration have mainly focused on near-shore shallow habitats. The aim of this study was to provide insight into the most cost-effective deployment options to create a European flat oyster reef in an offshore wind farm in the North Sea. Within the current policy and legislation framework, several deployment scenarios were identified based on best practices, expert knowledge, and preliminary results of several pilots. The 9 scenarios included 'adults placed loose on the seafloor, 'adults glued on granite, 'spat settled on shells, 'spat settled on granite and a combined adult and spat scenario. Cost-effectiveness of the different scenarios was determined by modelling the expected reef biomass post-deployment both with and without the option to add additional settlement substrate post-deployment. The main conclusions from this exercise were that: 1. based on investment value, the scenarios adult loose on the seafloor, 'adults in cages and 'spat on shells had the highest revenues per Euro invested; 2. adding substrate in the years post-deployment increased cost-effectiveness in the model for all scenarios, and 3. the time post-deployment to reach a self-sustaining adult oyster population was, with 8-10 yr, shortest for the scenarios 'spat settled on shells' and the combined scenario of 'adults placed loose on the seafloor' and 'spat settled on shells'.

One of the primary challenges to improving lithium-ion batteries lies in comprehending and controlling the intricate interphases. However, the complexity of interface reactions and the buried nature make it difficult to establish the relationship between the interphase characteristics and electrolyte chemistry. Herein, we employ diverse characterization techniques to investigate the progression of electrode-electrolyte interphases, bringing forward opportunities to improve the interphase properties by what we refer to as high-entropy solvation disordered electrolytes. Through formulating an electrolyte with a regular 1.0 M concentration that includes multiple commercial lithium salts, the solvation interaction with lithium ions alters fundamentally. The participation of several salts can result in a weaker solvation interaction, giving rise to an anion-rich and disordered solvation sheath despite the low salt concentration. This induces a conformal, inorganic-rich interphase that effectively passivates electrodes, preventing solvent co-intercalation. Remarkably, this electrolyte significantly enhances the performance of graphite-containing anodes paired with high-capacity cathodes, offering a promising avenue for tailoring interphase chemistries.

Small angle scattering is frequently applied to study the anisotropy in complex soft matter systems. One emerging application is to probe the multi-scale structure in food matrices; while few models are available to describe the anisotropic scattering pattern in a quantitative, yet simple manner. For this purpose, anisotropy is introduced to the Guinier–Porod model to study the scattering from non-spherical objects with a preferred orientation. This generalised anisotropic Guinier–Porod model can be adapted to approximate the sector scattering from both cylinders and ellipsoids (both prolate and oblate). In practice, it is applied to describe the anisotropic scattering from fibres in a meat analogue made of calcium caseinate. A good agreement is found between fitted dimensions of the fibres and those observed from the microscopy image. The effect of orientation distribution on the shape and intensity of the scattering pattern is further discussed and three means to obtain the orientation distribution of the symmetry axis are proposed. Given the model is straightforward and the fitting remains phenomenological, it provides a novel approach to extract information from complex food systems.

Phase transitions play a crucial role in Li-ion battery electrodes being decisive for both the power density and cycle life. The kinetic properties of phase transitions are relatively unexplored and the nature of the phase transition in defective spinel Li_{4+ x}Ti₅O₁₂ introduces a controversy as the very constant (dis)charge potential, associated with a first-order phase transition, appears to contradict the exceptionally high rate performance associated with a solid-solution reaction. With the present density functional theory study, a microscopic mechanism is put forward that provides deeper insight in this intriguing and technologically relevant material. The local substitution of Ti with Li in the spinel Li_{4+ x}Ti₅O₁₂ lattice stabilizes the phase boundaries that are introduced upon Li-ion insertion. This facilitates a subnanometer phase coexistence in equilibrium, which although very similar to a solid solution should be considered a true first-order phase transition. The resulting interfaces are predicted to be very mobile due to the high mobility of the Li ions located at the interfaces. This highly mobile, almost liquid-like, subnanometer phase morphology is able to respond very fast to nonequilibrium conditions during battery operation, explaining the excellent rate performance in combination with a first-order phase transition.