Stable Configuration Research Articles

Quantum mechanical analysis of yttrium-stabilized zirconia and alumina: implications for mechanical performance of esthetic crowns

BackgroundYttrium-stabilized zirconia (YSZ) and alumina are the most commonly used dental esthetic crown materials. This study aimed to provide detailed information on the comparison between yttrium-stabilized zirconia (YSZ) and alumina, the two materials most often used for esthetic crowns in dentistry.MethodologyThe ground-state energy of the materials was calculated using the Cambridge Serial Total Energy Package (CASTEP) code, which employs a first-principles method based on density functional theory (DFT). The electronic exchange–correlation energy was evaluated using the generalized gradient approximation (GGA) within the Perdew (Burke) Ernzerhof scheme.ResultsOptimization of the geometries and investigation of the optical properties, dynamic stability, band structures, refractive indices, and mechanical properties of these materials contribute to a holistic understanding of these materials. Geometric optimization of YSZ provides important insights into its dynamic stability based on observations of its crystal structure and polyhedral geometry, which show stable configurations. Alumina exhibits a distinctive charge, kinetic, and potential (CKP) geometry, which contributes to its interesting structural framework and molecular-level stability. The optical properties of alumina were evaluated using pseudo-atomic computations, demonstrating its responsiveness to external stimuli. The refractive indices, reflectance, and dielectric functions indicate that the transmission of light by alumina depends on numerous factors that are essential for the optical performance of alumina as a material for esthetic crowns. The band structures of both the materials were explored, and the band gap of alumina was determined to be 5.853 eV. In addition, the band structure describes electronic transitions that influence the conductivity and optical properties of a material. The stability of alumina can be deduced from its bandgap, an essential property that determines its use as a dental material. Refractive indices are vital optical properties of esthetic crown materials. Therefore, the ability to understand their refractive-index graphs explains their transparency and color distortion through how the material responds to light..The regulated absorption characteristics exhibited by YSZ render it a highly attractive option for the development of esthetic crowns, as it guarantees minimal color distortion.ConclusionThe acceptability of materials for esthetic crowns is strongly determined by mechanical properties such as elastic stiffness constants, Young's modulus, and shear modulus. YSZ is a highly durable material for dental applications, owing to its superior mechanical strength.

Magnetism and electronic properties of ConMoP (n = 1 ~ 5) cluster: a DFT study.

Hydrogen has emerged as a promising clean energy carrier, underscoring the imperative need to comprehend its adsorption mechanisms. This study delves into the magnetic and electronic properties of Co-Mo-P clusters, aiming to unveil their catalytic potential in hydrogen production. Employing density functional theory (DFT), we optimized cluster configurations and scrutinized their magnetic behaviors. Our investigation unveiled 16 stable configurations of the ConMoP (n = 1 ~ 5) cluster, predominantly in steric forms. The magnetic attributes were primarily ascribed to the d orbitals of Co metal atoms, with Co3MoP exhibiting exceptional magnetic characteristics. Analysis of density of state diagrams revealed the prevalence of spin-up α-electrons in d orbitals, while spin-down β-electrons attenuated overall magnetic properties. Localized orbital (LOL) analysis highlighted stable covalent bonds within the clusters, affirming their catalytic potential. Orbital delocalization index (ODI) analysis revealed diverse spatial distribution ranges for orbitals across different configurations, suggesting a progressive attenuation of off-domain properties with increasing cluster size. Furthermore, infrared spectroscopy unveiled distinct vibrational peaks in various configurations, indicative of unique infrared activities. These findings contribute to a nuanced theoretical understanding of Co-Mo-P clusters and pave the path for future research aimed at augmenting their catalytic efficiency in hydrogen production. This study underscores the viability of Co-Mo-P clusters as alternatives to conventional Pt catalysts, offering insights into the design of novel materials for sustainable energy applications. Further research is warranted to explore the behavior of the Co-Mo-P system under diverse reaction conditions, fostering advancements in materials and energy science. In this study, we harnessed the ConMoP (n = 1 ~ 5) cluster as a simulation platform for probing the local structure of the material. Our aim was to scrutinize the magnetism, electronic characteristics influenced by the varying metal atoms within these clusters. A systematic exploration involved incrementing the number of metal atoms and expanding the cluster size to elucidate the corresponding property variations. Density functional theory (DFT) calculations were pivotal to our methodology, employing the B3LYP hybrid functional implemented in the Gaussian16 software package. The ConMoP (n = 1 ~ 5) cluster underwent optimization calculations and vibrational analysis at the def2-tzvp quantization level, yielding optimized configurations with diverse spin multiplet degrees. To comprehensively characterize and visually represent the stability, electronic features, and catalytic attributes of these configurations, we employed a suite of computational tools. Specifically, quantum chemistry software GaussView and wave function analysis software Multiwfn played integral roles. Through the integrated use of these computational tools, we acquired valuable insights into the magnetism, electronic characteristics of the ConMoP (n = 1 ~ 5) cluster, shedding light on their dependency on distinct metal atoms.

Spectroscopic Characterization of Highly Excited Neutral Chromium Tricarbonyl.

Spectroscopic characterization of highly excited neutral transition-metal complexes is important for understanding the multifaceted reaction mechanisms between metals and ligands. In this work, the reactions of neutral chromium atoms with carbon monoxide were probed by size-specific infrared spectroscopy. Interestingly, Cr(CO)3 was found to have an unprecedented 7A2″ septet excited state rather than the singlet ground state. A combination of experiment and theory shows that the gas-phase formation of this highly excited Cr(CO)3 is facile both thermodynamically and kinetically. Electronic structure and bonding analyses indicate that the valence electrons of Cr atoms in the septet Cr(CO)3 are in a relatively stable configuration, which facilitate the highly excited structure and the planar geometric shape (D3h symmetry). The observed septet Cr(CO)3 affords a paradigm for exploring the structure, properties, and formation mechanism of a large variety of excited neutral compounds.

Experimental study and numerical simulation of morphing characteristics of bistable laminates embedded with 3D printed shape memory polymers

Bistable laminates have potential applications in areas such as buffer and soft robotics due to their two stable states and ability to deform through both snap-through and snap-back processes. However, conventional orthotropic bistable laminates with two stable state configurations and snap loads are similar in magnitude. There is a problem that the deformation cannot be easily driven when the laminate stiffness is high. To solve this problem, a clever design is needed to reduce the snap-back load and increase the snap-through load so that the driven deformation can be realized more easily. In this paper, we propose a design method to suppress and control the deformation of bistable laminates by utilizing the shape memory of 3D-printed shape memory polymers (SMP), which enables the laminates to increase the stiffness while reducing the driving force. First, a numerical model of viscoelasticity of the laminate is established to study its deformation characteristics, and the numerical results are compared with experimental results with good agreement. The effect of SMPs on the snap load and principal curvature of bistable laminates is also investigated. Finally, the interlayer interface bonding of the bistable laminates is examined in microscopic perspective. The results demonstrate that 3D printed SMPs can effectively enhance the snap-through load and reduce the snap-back load of bistable laminates, achieving deformation suppression and control while maintaining good interlaminar bonding with carbon fiber composites. This study provides new insights and practical significance for the deformation suppression and active control of bistable structures.

Synergistic influence of dislocations and helium cluster on hydrogen atom in tungsten

Dislocations are common line defects in the preparation and irradiation processes of tungsten (W), and they can serve as trapping sites for hydrogen (H) and helium (He) atoms. Existing studies have indicated that dislocations preferentially capture He atoms to form dislocation-He cluster structures. The focus of this study was on the effects of this new structure on the trapped and diffusion behavior of H atoms using molecular dynamics (MD) method. The study considered the number of He atoms from 1 to 150, and they were classified as small He cluster and large He cluster. By calculating the binding energy, the study revealed that the capture strength is positively correlated with the He clusters’ size. However, it is negatively correlated with the distance from the dislocation core and the captured H atoms’ number. This study output the stable configurations to analyze the growth patterns of He cluster in dislocations, and it was observed that the interstitial atoms caused by trap mutation preferentially aggregate into dislocation loops due to the dislocation core structure. Moreover, the study investigated the diffusion behavior of H atoms around the dislocation-He cluster structure at 600 K within 1 ns. The hydrogen atoms tend to migrate towards the He cluster and distribute around it uniformly. The distribution range narrows with the helium cluster's size, and the distribution pattern depends on the dislocations’ type. This demonstrated the formation of dislocation-He cluster structure, promoting the increased H retention.

A first principle study of the heterogeneous catalysis mechanism of NaCl/KCl powder in suppressing combustion

Studies have shown that alkali metal ultrafine water mist additives, such as NaCl and KCl, are highly effective in inhibiting explosion and combustion. In order to further study the heterogeneous catalytic inhibition of NaCl and KCl, the 100 most stable surfaces of NaCl and KCl were selected as the research objects. Three typical free radicals (H, O, OH) were selected as surface adsorbents with different coverages, and the most stable adsorption sites and configurations were located. The NEB method was used to calculate the minimum energy paths of H and O recombination on two surfaces. The molecular dynamics of two surface combustion radicals were simulated by the AIMD method. The results indicated that NaCl and KCl have strong adsorption capacity for the O free radical, while the two surfaces have weaker adsorption capacity for the H free radical; NaCl and KCl, two catalytic active substances, which can eliminate H radicals through the continuous adsorption of H free radical to generate H2, and H radical is inactivated. The catalytic fire-extinguishing effect by eliminating O free radical is weak. Molecular dynamics calculations on the two surfaces revealed that Cl atoms precipitate differently under the adsorption of various radicals.

Machine Learning-Accelerated First-Principles Study of Atomic Configuration and Ionic Diffusion in Li10GeP2S12 Solid Electrolyte.

The solid electrolyte Li10GeP2S12 (LGPS) plays a crucial role in the development of all-solid-state batteries and has been widely studied both experimentally and theoretically. The properties of solid electrolytes, such as thermodynamic stability, conductivity, band gap, and more, are closely related to their ground-state structures. However, the presence of site-disordered co-occupancy of Ge/P and defective fractional occupancy of lithium ions results in an exceptionally large number of possible atomic configurations (structures). Currently, the electrostatic energy criterion is widely used to screen favorable candidates and reduce computational costs in first-principles calculations. In this study, we employ the machine learning- and active-learning-based LAsou method, in combination with first-principles calculations, to efficiently predict the most stable configuration of LGPS as reported in the literature. Then, we investigate the diffusion properties of Li ions within the temperature range of 500-900 K using ab initio molecular dynamics. The results demonstrate that the atomic configurations with different skeletons and Li ion distributions significantly affect the Li ions' diffusion. Moreover, the results also suggest that the LAsou method is valuable for refining experimental crystal structures, accelerating theoretical calculations, and facilitating the design of new solid electrolyte materials in the future.

The mechanism of water decomposition on surface of aluminum and gallium alloy during the hydrogen production process: A DFT study

The efficient hydrogen-production through the Aluminum-water reaction has become a prominent subject of interest. The impediment encountered in the reaction can be effectively alleviated by Aluminum-based alloy. In this study, density functional theory (DFT) was utilized to explore the mechanism of water decomposition stage on the surface of aluminum and gallium alloy (AGA). Through surface reaction calculations of 12 stable AGA configurations, it was gradually revealed that the optimal alloy ratio was gallium-to-aluminum at 3.5:1. Analysis of the density of states (DOS) indicated that the presence of gallium amplified the activity of surface aluminum. Moreover, frontier orbital theory and charge density maps confirmed that, due to the weak interaction between Ga and ions, the presence of H2 inhibited Ga passivation, thereby enhancing the reactivity of AGA. This paper provided valuable insights into the surface reaction mechanisms of AGA using DFT, offering theoretical support for hydrogen production processes.

Stability of charged anisotropic thin shell gravastars admitting conformal motion in [formula omitted] gravity

This paper investigates the interesting features of gravastar configuration under charged anisotropic fluid distribution considering geometry-matter coupling theory. In the context of f(R,T) gravity, we derive exact solutions of the Einstein field equations using the linear form of the function f(R,T)=R+2γT, where R is the Ricci scalar and T is the trace of the energy–momentum tensor with conformal motion. We consider three different regions of gravastar, the interior region having a definite radius r, the intermediate layer of matter with the thickness ϵ, and the outer region with the radius r+ϵ. For the viability of our developed solution, we examine the metric potentials, energy density, and pressure components inside the thin shell for different values of theory parameter γ, and charge Q. Using the well-known matching conditions, we interpret the dynamical properties of gravastar such as surface charge density, surface pressure, proper length, equation of state parameter, entropy, and evolution of shell energy under the allowed range of parameters. Moreover, we analyze the presence of realistic matter inside the thin shell through energy conditions. The dynamical stability of the gravastar is checked through the equilibrium profile and speed of sound parameter, which shows the stable configuration of the gravastar in our theoretical studies.

Flow Physics of a Rotating Bernoulli Pad: A Numerical Study

Abstract Bernoulli pads are traditionally used for noncontact pick-and-place operations in industry. The normal force produced by a Bernoulli pad allows it to adhere to an object or workpiece. In addition to the normal force, the pad produces shear forces, which allows it to clean a workpiece without contact. A direct relationship between the inlet fluid power and the shear losses motivates us to explore other methods of providing power to the system with the objective of increasing shear forces and thereby improving cleaning efficacy. Here, we numerically investigate a system in which additional mechanical power is added by rotating the Bernoulli pad. The rotating system provides additional fluid forces (normal and shear) for the same inlet fluid power. For a specific pad that we investigated, the maximum wall shear stress increased by ≈15% and the normal force changed from +1.4 N (repulsive) to −6.6 N (attractive) for change in the rotational speed by 60 rad/s. Also, for a given normal attractive force, a stable equilibrium configuration can exist for two mass flow rates, with the higher mass flowrate resulting in a higher stiffness of the flow field.

Iodine-induced synthetic method and pharmacokinetic study of cis- and trans-crocetin.

This experiment aimed to obtain the relatively rare cis-crocetin isomer from natural plants, which predominantly exist in the more stable all-trans configuration. This was achieved through iodine-induced isomerization, followed by purification and structural identification. The study also aimed to compare the pharmacokinetic differences between cis- and trans-crocetin in vivo. Trans-crocetin of high purity was extracted by hydrolysis from gardenia yellow pigment. Cis-crocetin was then synthesized through an optimized electrophilic addition reaction induced by elemental iodine, and subsequently separated and purified via silica gel column chromatography. Structural identification of cis-crocetin was determined using IR, UV, and NMR techniques. In vivo pharmacokinetic studies were conducted for both cis- and trans-crocetin. In addition to this, we have conducted a comparative study on the in vivo anti-hypoxic activity of trans- and cis-crocetin. Under the selected reaction conditions using DMF as the solvent, with a concentration of 2.5mg/mL for both trans-crocetin and the iodine solution, and adjusting the illumination time according to the amount of trans-crocetin, the rate of iodine-induced isomerization was the fastest. Cis-crocetin was successfully obtained and, after purification, its structure was identified and found to be consistent with reported data. Cis-crocetin exhibited a faster absorption rate and higher bioavailability, and despite its shorter half-life, it could partially convert to trans-crocetin in the body, thereby extending the duration of the drug's action within the body to some extent. This study accomplished the successful preparation and structural identification of cis-crocetin. Additionally, through pharmacokinetic studies, it uncovered notable variations in bioavailability between cis- and trans-crocetin. These findings serve as a solid scientific foundation for future functional research and practical applications in this field.

Investigating the Mechanism of Diethylenetriamine Pentamethylene Phosphonic Acid as a Depressant for Calcite Flotation of Fluorite.

Fluorite and calcite have been attracting research attention for a long time. This paper reports on an investigation of the use of diethylene triamine pentamethylphosphonic acid (DTPMPA) as a chelating inhibitor. DTPMPA was used as a chelating inhibitor to study the flotation, separation, and adsorption behaviors of fluorite and calcite minerals. The microflotation experiment showed that the maximum separation of fluorite and calcite can be achieved with a DTPMPA dosage of 1.5 × 10-4 mol/L under weakly alkaline conditions (pH = 8). Zeta potential measurement, Fourier transform infrared spectroscopy, and X-ray photoelectron spectroscopy were used to confirm that DTPMPA was adsorbed on the surface of calcite, inhibiting NaOl adsorption. Additionally, density functional theory calculations showed that oxygen in the DTPMPA phosphate group formed the most stable bidentate binuclear adsorption configuration by chelating with calcium on the calcite surface. Through detection analysis and simulation calculations, the results showed that DTPMPA exhibited significantly weaker adsorption on fluorite compared to that on calcite, highlighting its selective inhibition ability on calcite.

Discrete preference games with logic-based agents: Formal framework, complexity, and islands of tractability

Analyzing and predicting the dynamics of opinion formation in the context of social environments are problems that attracted much attention in literature. While grounded in social psychology, these problems are nowadays popular within the artificial intelligence community, where opinion dynamics are often studied via game-theoretic models in which individuals/agents hold opinions taken from a fixed set of discrete alternatives, and where the goal is to find those configurations where the opinions expressed by the agents emerge as a kind of compromise between their innate opinions and the social pressure they receive from the environments. As a matter of facts, however, these studies are based on very high-level and sometimes simplistic formalizations of the social environments, where the mental state of each individual is typically encoded as a variable taking values from a Boolean domain. To overcome these limitations, the paper proposes a framework generalizing such discrete preference games by modeling the reasoning capabilities of agents in terms of weighted propositional logics. It is shown that the framework easily encodes different kinds of earlier approaches and fits more expressive scenarios populated by conformist and dissenter agents. Problems related to the existence and computation of stable configurations are studied, under different theoretical assumptions on the structural shape of the social interactions and on the class of logic formulas that are allowed. Remarkably, during its trip to identify some relevant tractability islands, the paper devises a novel technical machinery whose significance goes beyond the specific application to analyzing opinion formation and diffusion, since it significantly enlarges the class of Integer Linear Programs that were known to be tractable so far.

A Scanning Tunneling Microscopy Study of the Photoisomerization of Diazocine.

Azobenzenes are fascinating molecular machines that can reversibly transform between two isomeric forms by an external stimulus. Diazocine, a type of bridged azobenzene, has been shown to possess enhanced photoexcitation properties. Due to the distortion caused by the ethyl bridge in the E-isomer, the Z-form becomes the thermodynamically stable configuration. Despite a comprehensive understanding of its photophysical properties, there is still much to learn about the behavior of diazocine on a metal surface. Here we show the operando photoswitching of diazocine molecules deposited directly on a Au(111) surface using scanning tunneling microscopy. Molecules were shown to aggregate into disordered islands with edge sites being susceptible to photon-induced movement. A few molecules were shown to undergo directional movement under UV irradiation with the motion reversed under blue light exposure. These findings contribute new insight into the activity of single and ensemble molecular systems toward purposefully guided motion.

Structure and Bonding in π-Stacked Perylenes: The Impact of Charge on Pancake Bonding.

Perylene (PER) is a prototype of polycyclic aromatic hydrocarbons (PAHs), which play a pivotal role in various functional and electronic materials due to favorable molecule-to-molecule overlaps, which enhance electronic transport. This study provides guidelines regarding the impact of molecular charge on pancake bonding, a form of strong π-stacking interaction. Pancake bonding significantly boosts interaction energies within the monopositive dimer ([(C20H12)2]•+ or PER2+), crucial for stabilizing aggregation and crystal formation. We discovered energetically feasible sliding and rotation pathways within the [(C20H12)2]•+ dimer, connecting different configurations found in the Cambridge Structural Database (CSD). The dimer's charge profoundly influences the pancake bond order (PBO) and the strength and structural preferences of pancake bonding. The most stable configuration is found in the monocationic state (PER2+), featuring a pancake bond order of 1/2 with one-electron multicenter bonding (1e/mc) with similar characteristics for charge -1. Increasing the total charge of the dimer to +2 or -2 leads to an unstable local minimum. Diverse distribution of pancake bonding types present in crystal structures is interpreted with modeling based on dimer computations with varying charges.

Protein-to-DNA Converter with High Signal Gain.

DNA isothermal amplification techniques have been applied extensively for evaluating nucleic acid inputs but cannot be implemented directly on other types of biomolecules. In this work, we designed a proximity activation mechanism that converts protein input into DNA barcodes for the DNA exponential amplification reaction, which we termed PEAR. Several design parameters were identified and experimentally verified, which included the choice of enzymes, sequences of proximity probes and template strand via the NUPACK design tool, and the implementation of a hairpin lock on the proximity probe structure. Our PEAR system was surprisingly more robust against nonspecific DNA amplification, which is a major challenge faced in existing formats of the DNA-based exponential amplification reaction. The as-designed PEAR exhibited good target responsiveness for three protein models with a dynamic range of 4-5 orders of magnitude down to femtomolar input concentration. Overall, our proposed protein-to-DNA converter module led to the development of a stable and robust configuration of the DNA exponential amplification reaction to achieve high signal gain. We foresee this enabling the use of protein inputs for more complex molecular evaluation as well as ultrasensitive protein detection.

Impact of charged and quantum-correction on the dynamics of scalar shell surrounded by Kiselev black hole

The objective of this study is to investigate the geometric configurations of a thin-shell in the framework of quantum-corrected charged Kiselev black holes. In order to do this, a cut and paste technique is employed to align the inner Minkowski spacetime with the black hole solutions under consideration. Our research explores the effects of quantum-correction on the stability of thin-shell using linearized radial perturbation method incorporating the phantomlike equation of state such as quintessence. This approach allows for the identification of stable configurations of the thin-shell situated beyond the expected location of the event horizon in the exterior manifold. Moreover, it is evident that the stability of the thin-shell is significantly dependent on the parameters associated with the black hole solutions. In this study, we investigate the dynamics of the thin-shell configuration using Klein–Gordon’s equation of motion, including both massive and massless scalar fields. The results of our study suggest that the presence of the scalar field has a significant impact on the behavior of the thin-shell, resulting in notable phenomena such as expansion and collapse. The aforementioned results provide valuable insights into the behavior of black hole solutions by examining the dynamics of thin-shells in relation to quantum-correction parameters involving scalar fields. In summary, it is observed that the presence of a quantum-correction parameter has the effect of reducing the stable configuration of a Kiselev black holes.

Dissociative Adsorption of Hydrogen Molecules at Al2O3 Inclusions in Steels and Its Implications for Gaseous Hydrogen Embrittlement of Pipelines

Hydrogen embrittlement (HE) of steel pipelines in high-pressure gaseous environments is a potential threat to the pipeline integrity. The occurrence of gaseous HE is subjected to associative adsorption of hydrogen molecules (H2) at specific “active sites”, such as grain boundaries and dislocations on the steel surface, to generate hydrogen atoms (H). Non-metallic inclusions are another type of metallurgical defect potentially serving as “active sites” to cause the dissociative adsorption of H2. Al2O3 is a common inclusion contained in pipeline steels. In this work, the dissociative adsorption of hydrogen at the α-Al2O3(0001)/α-Fe(111) interface on the Fe011¯ plane was studied by density functional theory calculations. The impact of gas components of O2 and CH4 on the dissociative adsorption of hydrogen was determined. The occurrence of dissociative adsorption of hydrogen at the Al2O3 inclusion/Fe interface is favored under conditions relevant to pipeline operation. Thermodynamic feasibility was observed for Fe and O atoms, but not for Al atoms. H atoms can form more stable adsorption configurations on the Fe side of the interface, while it is less likely for H atoms to adsorb on the Al2O3 side. There is a greater tendency for the occurrence of dissociative adsorption of O2 and CH4 than of H2, due to the more favorable energetics of the former. In particular, the dissociative adsorption of O2 is preferential over that of CH4. The Al-terminated interface exhibits a higher H binding energy compared to the O-terminated interface, indicating a preference for hydrogen accumulation at the Al-terminated interface.

The structure of appalachian coal: Experiments and Ab initio modeling

This study focuses on the construction of small-scale atomistic representations of three Appalachian coals of different ranks– high volatile bituminous, low volatile bituminous, and semi-anthracite. Ultimate, proximate, 13C NMR, FTIR, and XPS data were used to infer 2D and construct multiple 3D molecular models for each coal. A new simulation strategy for structure optimization, termed “Sectioned Optimization”, is introduced to ensure energetically stable configurations of the 3D coal models. Density functional methods are applied to the models, improving their quality, and giving insight into the limitations of empirical simulations in this complex system. The structural models were validated ex post facto using a density functional code, VASP. We describe the distribution of local atomic environments in the models to emphasize the significant structural distinctions between the three coal ranks. We also report the first ab initio vibrational density of states calculations for coal and compare it to FTIR and Inelastic Neutron Scattering experiments and identify vibrational modes using ab initio calculations. We also provide animations of the vibrational normal modes in coal that are consistent with FTIR band assignments. We show that the specific heat capacity compares favorably with experimental data.

CORHEL-CME: An Interactive Tool For Modeling Solar Eruptions

Coronal Mass Ejections (CMEs) are immense eruptions of plasma and magnetic fields that are propelled outward from the Sun, sometimes with velocities greater than 2000 km/s. They are responsible for some of the most severe space weather at Earth, including geomagnetic storms and solar energetic particle (SEP) events. We have developed CORHEL-CME, an interactive tool that allows non-expert users to routinely model multiple CMEs in a realistic coronal and heliospheric environment. The tool features a web-based user interface that allows the user to select a time period of interest, and employs Regularized Biot-Savart Law (RBSL) flux ropes to create stable and unstable pre-eruptive configurations within a background global magnetic field. The properties of these configurations can first be explored in a zero-beta magnetohydrodynamic (MHD) model, followed by complete CME simulations in thermodynamic MHD, with propagation out to 1 AU. We describe design features of the interface and computations, including the innovations required to efficiently compute results on practical timescales with moderate computational resources. CORHEL-CME is now implemented at NASA's Community Coordinated Modeling Center (CCMC) using NASA Amazon Web Services (AWS). It will be available to the public in early 2024.