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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Asymmetric projections of the arcuate fasciculus to the temporal cortex underlie lateralized language function in the human brain

The arcuate fasciculus (AF) in the human brain has asymmetric structural properties. However, the topographic organization of the asymmetric AF projections to the cortex and its relevance to cortical function remain unclear. Here we mapped the posterior projections of the human AF in the inferior parietal and lateral temporal cortices using surface-based structural connectivity analysis based on diffusion MRI and investigated their hemispheric differences. We then performed the cross-modal comparison with functional connectivity based on resting-state functional MRI (fMRI) and task-related cortical activation based on fMRI using a semantic classification task of single words. Structural connectivity analysis showed that the left AF connecting to Broca's area predominantly projected in the lateral temporal cortex extending from the posterior superior temporal gyrus to the mid part of the superior temporal sulcus and the middle temporal gyrus, whereas the right AF connecting to the right homolog of Broca's area predominantly projected to the inferior parietal cortex extending from the mid part of the supramarginal gyrus to the anterior part of the angular gyrus. The left-lateralized projection regions of the AF in the left temporal cortex had asymmetric functional connectivity with Broca's area, indicating structure-function concordance through the AF. During the language task, left-lateralized cortical activation was observed. Among them, the brain responses in the temporal cortex and Broca's area that were connected through the left-lateralized AF pathway were specifically correlated across subjects. These results suggest that the human left AF, which structurally and functionally connects the mid temporal cortex and Broca's area in asymmetrical fashion, coordinates the cortical activity in these remote cortices during a semantic decision task. As a result, the unique feature of the left AF is discussed in the context of the human capacity for language.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

A NON-PARAMETRIC APPROACH TO CONSTRAIN THE TRANSFER FUNCTION IN REVERBERATION MAPPING

Broad emission lines of active galactic nuclei stem from a spatially extended region (broad-line region, BLR) that is composed of discrete clouds and photoionized by the central ionizing continuum. The temporal behaviors of these emission lines are blurred echoes of continuum variations (i.e., reverberation mapping, RM) and directly reflect the structures and kinematic information of BLRs through the so-called transfer function (also known as the velocity-delay map). Based on the previous works of Rybicki and Press and Zu et al., we develop an extended, non-parametric approach to determine the transfer function for RM data, in which the transfer function is expressed as a sum of a family of relatively displaced Gaussian response functions. Therefore, arbitrary shapes of transfer functions associated with complicated BLR geometry can be seamlessly included, enabling us to relax the presumption of a specified transfer function frequently adopted in previous studies and to let it be determined by observation data. We formulate our approach in a previously well-established framework that incorporates the statistical modeling of continuum variations as a damped random walk process and takes into account long-term secular variations which are irrelevant to RM signals. The application to RM data shows the fidelity of our approach.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Hierarchical Self‐Assembly of Multidimensional Functional Materials from Sequence‐Defined Peptoids

Abstract Hierarchical self‐assembly represents a powerful strategy for the fabrication of functional materials across various length scales. However, achieving precise formation of functional hierarchical assemblies remains a significant challenge and requires a profound understanding of molecular assembly interactions. In this study, we present a molecular‐level understanding of the hierarchical assembly of sequence‐defined peptoids into multidimensional functional materials, including twisted nanotube bundles serving as a highly efficient artificial light harvesting system. By employing synchrotron‐based powder X‐ray diffraction and analyzing single crystal structures of model compounds, we elucidated the molecular packing and mechanisms underlying the assembly of peptoids into multidimensional nanostructures. Our findings demonstrate that incorporating aromatic functional groups, such as tetraphenyl ethylene (TPE), at the termini of assembling peptoid sequences promotes the formation of twisted bundles of nanotubes and nanosheets, thus enabling the creation of a highly efficient artificial light harvesting system. This research exemplifies the potential of leveraging sequence‐defined synthetic polymers to translate microscopic molecular structures into macroscopic assemblies. It holds promise for the development of functional materials with precisely controlled hierarchical structures and designed functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Assessing the Performance of Exchange‐Correlation Density Functionals in Describing the Iron‐Catalyzed Ammonia Synthesis System

Density functional theory (DFT) has been widely employed for elucidating mechanistic aspects of heterogeneous catalysis. However, the accuracy of DFT calculations relies heavily on selecting an exchange-correlation (XC) functional that correctly describes the electronic structure of materials involved in the reactions. This study assesses the accuracy of several XC density functionals for modeling the iron-catalyzed ammonia synthesis system. In the assessment of functional accuracy, experimental references are compared to DFT-calculated values for the formation energy of gas-phase ammonia and nitrogen, bulk Fe/Fe-nitride (γ′-Fe 4 N) lattice constants and cohesive/formation energies, and nitrogen and ammonia binding energies on Fe(100), Fe(111), Fe(110), and γ′-Fe 4 N(111). It is observed that the experimental value for each of these descriptors is accurately modeled by at least one functional. RPBE alone provides reliable estimates for both the lattice constant and cohesive energy of Fe and γ′-Fe 4 N. Temperature-programmed desorption experiments led to estimates for N and NH 3 adsorption across several Fe-based facets that are best captured by RPBE. These results highlight the importance of choosing an appropriate XC functional that accurately describes experimental systems and offer insights into effectively modeling the interactions between nitrogen and ammonia on Fe-based surfaces.

adsorption↗
DOE OSTI2025

Functional but not taxonomic diversity increases productivity of Populus in the southeastern United States

Plant interactions like competition and facilitation impact ecosystem function and resilience. Improving our understanding of the relationships between these interactions and community productivity has important implications for managers of production systems in forestry and agriculture as well as conservation science. Populus spp. are an excellent model system for exploring how inter‐ and intraspecific interactions impact ecosystem functions, such as productivity, in forest plantations. In this study, we compared aboveground productivity of six Populus clones from three different taxa grown in monoclonal and mixed‐clonal plots. The different mixture treatments were intended to experimentally test aboveground biomass response to contrasting levels of taxonomic diversity and functional diversity based on nitrogen use characteristics of Populus clones. We hypothesize that functional diversity would be more important than taxonomic diversity in increasing aboveground productivity of mixed‐clonal plantings compared to monocultures. In addition, a subset of treatments was carried out on additional sites representing a productivity gradient in order to determine if the relationship between biodiversity and productivity in these systems diminished at more productive sites as suggested by the stress‐gradient hypothesis. We found that functionally diverse mixtures of clones had greater yield of aboveground biomass than the average of their constituent monocultures, while more taxonomically diverse mixes of clones did not differ from the average of their constituent monocultures. However, when reestablished on sites with extremely high or low productivity, the best performing clone mixture also did not differ from the average of its constituent monocultures. Our results suggest that intimate clone mixtures of Populus have the potential to significantly increase productivity, but results vary by mixture and by site. To capitalize on positive biodiversity effects on yield in production systems, targeted mixtures based on divergent functional traits linked to different use and acquisition strategies for site‐specific limiting resources are most likely to be successful.

BEF↗
DOE OSTI2022

Microbial communities and biogeochemical functioning across peatlands in the Athabasca Oil Sands region of Canada: Implications for reclamation and management

Abstract Peatlands play an important role in global biogeochemical cycles and are essential for multiple ecosystem functions. Understanding the environmental drivers of microbial functioning and community structure can provide insights to enable effective and evidence‐based management. However, it remains largely unknown how microbial diversity contributes to the functioning of belowground processes. Addressing this gap in knowledge will provide a better understanding of microbial‐mediated processes in peatlands that are undergoing restoration or reclamation. This study assessed the changes in microbial community diversity and structure as well as soil function by measuring microbial respiration on a range of substrates from three natural fen types found in the Athabasca Oil Sands region of Alberta, Canada (a poor fen, a hypersaline fen, and a tree‐rich fen) and a nearby constructed fen undergoing reclamation following open pit mining. Overall, substrate induced respiration was significantly higher in the constructed fen. Alpha diversity of fungi and prokaryotes was highest in the tree‐rich fen, and the composition of microbial communities was significantly different between fens. Both fungal and prokaryotic communities were strongly related to pore water pH and temperature, with plant richness also contributing to the shape of fungal communities. In summary, microbial community structure reflects the underlying differences in soil condition across different fens but plays essential roles in the ecological functions of soil. These findings provide a new outlook for the management of peatlands undergoing post‐mining reclamation. Future research on peatland reclamation should consider the dynamic interaction between communities and ecosystem functionality, for which this study forms a useful baseline.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Visualisation and outlier detection for probability density function ensembles

Abstract Exploratory data analysis (EDA) for functional data—data objects where observations are entire functions—is a difficult problem that has seen significant attention in recent literature. This surge in interest is motivated by the ubiquitous nature of functional data, which are prevalent in applications across fields such as meteorology, biology, medicine and engineering. Empirical probability density functions (PDFs) can be viewed as constrained functional data objects that must integrate to one and be nonnegative. They show up in contexts such as yearly income distributions, zooplankton size structure in oceanography and in connectivity patterns in the brain, among others. While PDF data are certainly common in modern research, little attention has been given to EDA specifically for PDFs. In this paper, we extend several methods for EDA on functional data for PDFs and compare them on simulated data that exhibit different types of variation, designed to mimic that seen in real‐world applications. We then use our new methods to perform EDA on the breakthrough curves observed in gas transport simulations for underground fracture networks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Modeling of three-dimensional surfaces using high-level canonical piecewise-linear functions in cylindrical coordinates

In this paper, the potential application of the high-level canonical piecewise-linear model in the field of three-dimensional visualization is proposed. This idea emerges from the premise that a three-dimensional surface can be modeled by a continuous two-dimensional function. In this regard, the main contribution consists in providing a methodology for the construction of such function. For this purpose, the well-known algorithm used in the high-level canonical piecewise-linear model has been modified to achieve functions with greater graphing capability. One of the most notorious changes made with respect to the traditional methodology is the use of a new scheme of function domain partition. Contrary to the simplicial partitioning, in our proposal, an equally distributed angular partitioning is considered. With this, the resulting approximate function is expressed in cylindrical coordinates which overcome the typical limitation of graphs in Cartesian coordinates of only representing single-valued surfaces. Another remarkable change can be found in the range of evaluation of the function. Instead of using an open interval, in our approach, a closed interval from 0 to 2π is adopted. To support this proposal, illustrative case studies are reported. Numerical simulations demonstrate the effectiveness of this type of representation model not only in visual perception of three-dimensional surfaces, but also in more complex tasks like volume estimation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Efficient Pd on carbon catalyst for ammonium formate dehydrogenation: Effect of surface oxygen functional groups

Formate solution is one of a kind promising liquid organic hydrogen carrier but suffers from kinetic challenges. This study investigates the kinetics of the surfacefunctionalized Pd on carbon catalysts for formate dehydrogenation and the impact of O-functional groups. Here, the fraction of the distinguished O-functional groups was modulated by the different concentrated HNO 3 solutions treatment or by H 2 reduction. This study shows that the O-functional groups play critical roles in dispersing Pd nanoparticles and decreasing the activation energy for dehydrogenation. Density functional theory (DFT) calculation reveals that most O-functional groups enhance formate adsorption on the Pd active site. However, the existence of C=O groups consumes reducing agents and hinders the formation of metallic Pd. The electron transfer from Pd to oxygen functional groups is unfavorable to dehydrogenation. The as-prepared Pd5/re-ACA (reduced activated carbon washed by acid) exhibited significant activity with a higher turnover frequency of 13,511 h -1 than commercial Pd/C.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2011

Characterization of Oxygen Containing Functional Groups on Carbon Materials with Oxygen K-edge X-ray Absorption Near Edge Structure Spectroscopy

Surface functional groups on carbon materials are critical to their surface properties and related applications. Many characterization techniques have been used to identify and quantify the surface functional groups, but none is completely satisfactory especially for quantification. In this work, we used oxygen K-edge X-ray absorption near edge structure (XANES) spectroscopy to identify and quantify the oxygen containing surface functional groups on carbon materials. XANES spectra were collected in fluorescence yield mode to minimize charging effect due to poor sample conductivity which can potentially distort XANES spectra. The surface functional groups are grouped into three types, namely carboxyl-type, carbonyl-type, and hydroxyl-type. XANES spectra of the same type are very similar while spectra of different types are significantly different. Two activated carbon samples were analyzed by XANES. The total oxygen contents of the samples were estimated from the edge step of their XANES spectra, and the identity and abundance of different functional groups were determined by fitting of the sample XANES spectrum to a linear combination of spectra of the reference compounds. It is concluded that oxygen K-edge XANES spectroscopy is a reliable characterization technique for the identification and quantification of surface functional groups on carbon materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Deep learning-enhanced design for functionally graded auxetic lattices

Auxetic materials with counterintuitive negative Poisson’s ratio have been of significant interest due to potential applications across diverse engineering fields. Functionally grading such auxetics further enables customization of the structural response and harnesses the potential for multi-functional applications. However, a critical challenge in designing functionally graded lattices is to efficiently determine the spatial variation of the functional gradient and the corresponding geometric designs to achieve the desired response. In this paper, a highly efficient deep learning-based inverse design framework for functionally graded tetra-petal auxetics with spatially tailored properties is presented. This framework significantly improves the efficiency of tailoring functionally graded auxetics where many unit cells need to be tailor-designed. The graded tetra-petal auxetics obtained from the inverse design framework are additively manufactured and subjected to impact tests. The results show superior impact performance compared with uniform designs, demonstrating the effectiveness of the proposed inverse design framework, which can be inspirable to promote advanced structures/materials with enhanced impact resistance.

42 ENGINEERING↗
DOE OSTI2023

Functional variability in specific root respiration translates to autotrophic differences in soil respiration in a temperate deciduous forest

CO 2 release from forest soils (R s ) is a prominent flux in the global carbon cycle. Rs is derived from roots (autotrophic respiration, R a ) and microbial (heterotrophic) respiration and is highly dynamic, as it depends on edaphic and environmental conditions as well as root functional traits and microbial community composition. It is unclear how root functional traits affect root and microbial respiration rates; however, their consideration may help parse out the relative contributions of root and microbial respiration to R s . At a temperate forest site, root systems of 3–4 functional root orders and their surrounding surface soil were carefully excavated and placed into custom trays designed to repeatedly measure R s in situ on eight temperate tree species that varied in their root functional strategies and mycorrhizal affinity. R s was measured bi-weekly to monthly for nearly one year using a custom chamber attached to a gas exchange system. R s varied over time, ranging from 0.3 to 12 µmol m -2 s -1 . Comparable root systems of the same species were excised from the soil and specific root respiration rates (R r ) were measured. Rr ranged from 2.5 to 9.0 nmol g -1 s -1 and was negatively correlated with root tissue density and positively related to root tissue nitrogen concentration. Using R r to estimate R a , we estimate that R a accounts for <10%, on average 2–3%, of R s for individual root systems (averaging 1.2 g dry biomass) housed in surrounding soil (average 1.3 kg dry mass) in situ; thus, Ra was roughly 20 times greater than Rh per unit mass. The contribution of R a peaked in the fall and coincided with leaf senescence of the forest canopy. A soil-sterilizing experimental treatment designed to help isolate R a in situ reduced bacterial biomass and shifted fungal community composition, but there was no reduction in Rs of the in-situ root-soil tray systems. The relative R a to R s ratio increased with root functional strategies characterized by greater specific root length and tip abundance, but also to greater root tissue density. The ratio of R a to R s also increased with warmer soil temperatures and decreased slightly with increasing soil moisture. We discuss how incorporating root functional traits as modulators of the autotrophic contribution to R s could be considered when modeling total soil CO 2 efflux from forests.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

On the convexity of phase-field fracture formulations: Analytical study and comparison of various degradation functions

Efficient and accurate fracture modeling is of great importance in applications where catastrophic outcomes under extreme scenarios are possible. The phase-field (PF) approach to fracture received significant attention over the past decade, due to its capability to capture complicated fracture patterns (e.g., crack merging and branching). Specifically, crack initiation and propagation are modeled via minimization of the total energy functional, which is regularized with the aid of a phase field. Despite the promising results and modeling capabilities of the PF method in many applications, the solution of fracture problems remains computationally challenging mainly due to the non-convexity of the total energy functional with respect to the combined unknown (phase field and displacement) fields. Understanding the effects of their coupling on convexity is crucial in order to address frequently encountered hurdles in fracture modeling (e.g., inefficient solvers and non-physical crack nucleation). In this paper, we develop convexity criteria for a wide class of PF fracture formulations. For this class of formulations, the second variation of the total energy functional is expressed in terms of Hessian matrices (evaluated at individual material points). Depending on the choice of geometric crack functions and degradation functions, we classify the formulations into three categories and analytically study each one separately. To study the sign of the second variation, we derive inequalities which are satisfied at material points when the Hessian matrix is locally positive semi-definite. These inequalities provide objective criteria for comparing degradation functions. Finally, the applicability of the proposed convexity criteria is demonstrated in the context of a one-dimensional problem, solved using a conventional monolithic solver.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Functionalization of multi-walled carbon nanotubes using water-assisted chemical vapor deposition

A simple and novel method, water-assisted chemical vapor deposition (CVD) was developed to functionalize multi-walled carbon nanotubes (MWCNTs) during the synthesis process. The functionalized MWCNTs were characterized using Raman spectroscopy, XPS, TGA, NH{sub 3}-TPD, SEM and HR-TEM. It was found that new defects are introduced and the amount of acidic groups is increased on the MWCNT surface during the water-assisted CVD process. The amount of C-OH and C-O group on the MWCNT surface is found to be increased from 21.1% to 42% with water vapor assistance. Density functional theory (DFT) was employed to study the chemical behavior of water vapor molecule on the catalyst particle surface of Ni(1 1 1) cluster. Based on the experimental and DFT simulation results, a mechanism for functionalization of MWCNTs by water-assisted CVD is proposed. - Graphical abstract: Water is adsorbed and activated on Ni surface, then dissociated into OH and O species, followed by part of OH and O species desorbed from the surface. Finally, the desorbed OH and O species oxidize the unsaturated carbon atoms of carbon nanotubes, form defects and oxygen-containing groups. Highlights: Black-Right-Pointing-Pointer MWCNTs were functionalized by water-assisted CVD method. Black-Right-Pointing-Pointer Defects and weak-medium acidic sites were created on the MWCNT sidewalls. Black-Right-Pointing-Pointer Oxygen-containing groups in functionalized MWCNT were increased from 21.1% to 42%. Black-Right-Pointing-Pointer A mechanism for the influence of water vapor on MWCNTs was proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Selective recovery of rare earth elements with ligand-functionalized polymers in fixed-bed adsorption columns

Rare earth elements (REE) are a group of valuable metals with growing demand and broad applications. Mineral ores, the traditional sources of REE, require significant capital investment and their refinement has been a source of environmental contamination. Industrial fluids and natural REE-bearing liquids are potential alternative sources for these metals. This work investigated the performance and REE selectivity of polymer resin beads functionalized with N,N-bis(phosponomethyl)glycine (BPG) for extraction of REE from saline solutions in fixed-bed adsorption columns. Competitive batch adsorption experiments were conducted with various metals (Nd, Gd, Ho, Al, Fe, Co, Ni, Ba, Pb, Th, and U) and the BPG-functionalized resins were up to 137 times more selective for REE than aminated resins. In column experiments, the BPG-functionalized resins preferentially adsorbed heavier metals and REE were strongly retained in the functionalized column, taking 270 times longer than the amine column to reach 10% breakthrough and 128 times longer to reach 50% breakthrough. REE bound to the BPG-functionalized resins were recovered with a dilute HNO3 solution, yielding REE concentrations up to 236 times higher than the influent feedstock. This work provides new insight into the operational performance of novel functionalized adsorbents for recovery of REE from saline fluids.

42 ENGINEERING↗
DOE OSTI2022

Systematic Evaluation of Counterpoise Correction in Density Functional Theory

A widespread belief persists that the Boys–Bernardi function counterpoise (CP) procedure “overcorrects” supramolecular interaction energies for the effects of basis-set superposition error. To the extent that this is true for correlated wave function methods, it is usually an artifact of low-quality basis sets. The question has not been considered systematically in the context of density functional theory, however, where basis-set convergence is generally less problematic. We present a systematic assessment of the CP procedure for a representative set of functionals and basis sets, considering both benchmark data sets of small dimers and larger supramolecular complexes. The latter include layered composite polymers with ~150 atoms and ligand–protein models with ~300 atoms. Provided that CP correction is used, we find that intermolecular interaction energies of nearly complete-basis quality can be obtained using only double-ζ basis sets. Furthermore, this is less expensive as compared to triple-ζ basis sets without CP correction. CP-corrected interaction energies are less sensitive to the presence of diffuse basis functions as compared to uncorrected energies, which is important because diffuse functions are expensive and often numerically problematic for large systems. Our results upend the conventional wisdom that CP “overcorrects” for basis-set incompleteness. In small basis sets, CP correction is mandatory in order to demonstrate that the results do not rest on error cancellation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Adsorption and Recovery of Polyphenolic Flavonoids Using TiO 2 -Functionalized Mesoporous Silica Nanoparticles

Exploiting specific interactions with titania (TiO 2 ) has been proposed for the separation and recovery of a broad range of biomolecules and natural products, including therapeutic polyphenolic flavonoids which are susceptible to degradation, such as quercetin. Functionalizing mesoporous silica with TiO 2 has many potential advantages over bulk and mesoporous TiO 2 as an adsorbent for natural products, including robust synthetic approaches leading to high surface area, stable separation platforms. Here, TiO 2 surface functionalized mesoporous silica nanoparticles (MSNPs) are synthesized and characterized as a function of TiO 2 content (up to 636 mg TiO2/g). The adsorption isotherms of two polyphenolic flavonoids, quercetin and rutin, were determined (0.05-10 mg/ml in ethanol), and a 100-fold increase in the adsorption capacity was observed relative to functionalized nonporous particles with similar TiO 2 surface coverage. An optimum extent of functionalization (approximately 440 mg TiO 2 /g particles) is interpreted from characterization techniques including grazing incidence x-ray scattering (GIXS), high resolution transmission electron microscopy (HRTEM) and nitrogen adsorption, which examined the interplay between the extent of TiO 2 functionalization and the accessibility of the porous structures. The recovery of flavonoids is demonstrated using ligand displacement in ethanolic citric acid solution (20% w/v), in which greater than 90% recovery can be achieved in a multistep extraction process. The radical scavenging activity (RSA) of the recovered and particle-bound quercetin as measured by 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging assay demonstrates greater than 80% retention of antioxidant activity by both particle-bound and recovered quercetin. In conclusion, these mesoporous titanosilicate materials can serve as a synthetic platform to isolate, recover, and potentially deliver degradation-sensitive natural products to biological systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Nonintuitive Surface Self-Assembly of Functionalized Molecules on Ag(111)

The fabrication of nanomaterials involves selfordering processes of functional molecules on inorganic surfaces. To obtain specific molecular arrangements, a common strategy is to equip molecules with functional groups. However, focusing on the functional groups alone does not provide a comprehensive picture. Especially at interfaces, processes that govern self-ordering are complex and involve various physical and chemical effects, often leading to unexpected structures, as we showcase here on the example of a homologous series of quinones on Ag(111). Naively, one could expect that such quinones, which all bear the same functionalization, form similar motifs. In salient contrast, our joint theoretical and experimental study shows that profoundly different structures are formed. Using a machine-learning-based structure search algorithm, we find that this is due to a shift of the balance of three antagonizing driving forces: adsorbate-substrate interactions governing adsorption sites, adsorbate-adsorbate interactions favoring close packing, and steric hindrance inhibiting certain otherwise energetically beneficial molecular arrangements. The theoretical structures show excellent agreement with our experimental characterizations of the organic/ inorganic interfaces, both for the unit cell sizes and the orientations of the molecules within. The nonintuitive interplay of similarly important interaction mechanisms will continue to be a challenging aspect for the design of functional interfaces. With a detailed examination of all driving forces, we are, however, still able to devise a design principle for self-assembly of functionalized molecules.

structure prediction↗