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526 records · Page 30

Vapor–liquid equilibrium of water with the MB-pol many-body potential

Among the many existing molecular models of water, the MB-pol many-body potential has emerged as a remarkably accurate model, capable of reproducing thermodynamic, structural, and dynamic properties across water's solid, liquid, and vapor phases. In this work, we assessed the performance of MB-pol with respect to an important set of properties related to vapor-liquid coexistence and interfacial behavior. Through direct coexistence classical molecular dynamics simulations at temperatures of 400 K < T < 600 K, we calculated properties such as equilibrium coexistence densities, vapor-liquid interfacial tension, vapor pressure, and enthalpy of vaporization and compared the MB-pol results to experimental data. We also compared rigid vs fully flexible variants of the MB-pol model and evaluated system size effects for the properties studied. We found that the MB-pol model predictions are in good agreement with experimental data, even for temperatures approaching the vapor-liquid critical point; this agreement was largely insensitive to system sizes or the rigid vs flexible treatment of the intramolecular degrees of freedom. Furthermore, these results attest to the chemical accuracy of MB-pol and its high degree of transferability, thus enabling MB-pol's application across a large swath of water's phase diagram.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hexagonal Distributed Embedded Energy Converters (HexDEECs)

Distributed Embedded Energy Converter Technologies (DEEC-Tec) is a new domain for marine renewable energy research that utilizes a conglomeration of small distributed embedded energy converters (DEECs) that, in aggregate, form larger metamaterial frameworks. These resulting DEEC-Tec metamaterials can then, in turn, be used to construct flexible ocean wave energy converters called flexWECs. DEEC-Tec enables flexWECs: (i) to be inherently broad-banded ocean wave frequency energy converters and (ii) to have an inherent lack of highly loaded rigid bodies. The DEEC-Tec domain also benefits the marine renewable energy domain by inherently availing ways that marine energy can be harvested and converted that heretofore has not yet been considered possible: real-time execution of transforming topologies (e.g., actively changing a flexWEC's shape and form) and morphologies (e.g., actively changing a flexWEC's stiffness and damping throughout its entire structure). Presented, is one specific type of DEEC, a HexDEEC, that shows promise in aiding the adoption and further development of the DEEC-Tec domain - it is a small energy transducer being developed by the United States National Renewable Energy Laboratory. The HexDEEC is a small (characteristic length approximating a centimeter) energy transducer that converts the dynamic deformations of an elastomer into electricity through a charging-discharging cycle of a capacitor whose capacitance is varied by those elastic deformations. The HexDEEC is composed of a hyperelastic hexagonal housing (nominally silicon rubber) with six electrodes on its inner faces. The upper three electrodes share the same charge while the lower three electrodes oppose the upper electrode charges. Externally, the HexDEEC has two arms extending away from the middle vertices of the hexagon. Via principles governing the relationship between electrical capacitance and electrical potential (voltage and charge), electricity is generated when the HexDEEC's arms are dynamically pulled or released under tensile loading as doing so causes the distance between the upper and lower sets of electrodes to change - varying the energy converter's overall capacitance. Analytical and numerical modeling have already been used to estimate the electrical energy produced by a HexDEEC. The cursory models approximate the HexDEEC as a parallel plate variable capacitor - simplifying from six to two opposing plates with a constant dielectric volume between those two plates. To account for the elastic HexDEEC material properties, software such as SolidWorks and STAR-CCM+ have been used to generate hyperelastic models; notably, Mooney-Rivlin based models. Individual HexDEECs have been fabricated by drawing uncured liquid silicon rubber into molds via vacuum pressure. To simplify manufacturing, HexDEEC sub-components - e.g., electrodes, wires - can be placed within those molds such that they are directly embedded into the hexagonal housing during the curing process. Furthermore, DEEC-Tec metamaterials can be created by interweaving or sequentially layering multiple HexDEEC strands together. The HexDEEC based metamaterial could then generate electricity through its gross deformations. Ultimately, HexDEECs represent a specific type of energy transducer that can be leveraged, by the DEEC-Tec domain, to create metamaterials used to construct novel flexWECs.

DEEC-Tec↗

Universal Solvent Viscosity Reduction via Hydrogen Bonding Disruptors

Liquid Ion Solutions LLC (DBA RoCo Global) in partnership with Carnegie Mellon University and Carbon Capture Scientific LLC, has performed lab-scale development and evaluation of novel additives that lower the viscosity of water-lean amine solvents for post-combustion carbon dioxide capture. This project focuses on developing additives that minimize the formation of long-range electrostatic and hydrogen bonding (HB) networks, decreasing the solvent viscosity, improving diffusion, and improving the process economics. The project objectives included: 1) performing computer simulation to understand the molecular interactions of the additive molecules in water-lean CO 2 capture solvents, 2) design and synthesis of HB disruptors additives, 3) performance testing with additive molecules on model amine solvents, and 4) demonstration of the effectiveness of the optimized additives in the presence of synthetic flue gas. To meet the abovementioned objectives, the project team utilized a holistic approach that combines molecular simulation, experimental testing, and economic analysis studies. The project team developed ab initio molecular model and then perform computer simulation to develop relationship between hydrogen bonding, viscosity, and performed quantitative analysis of additive on the viscosity of the solvent. The team completed computational comparative study on a range of organic functional groups such as ethers, esters, cyclic carbonates, alkanes, and ammonium salts for their effect on viscosity gaining key insights into molecular interactions and the impact of various functional groups and molecular shapes on viscosity. Assisted with molecular simulation insights, the project team conducted additive synthesis and testing, including a proof-of-concept study, additive screening, optimization, and synthetic flue gas testing. The experimental proof-of-concept study proved that the hydrogen bonding acceptors result in significant decrease of viscosities. Detailed additive screening (exploring various functionalities and molecular structures) has been performed. Several promising additives showed excellent reduction in viscosity (30-41%) at 5% additive loading, and over 50% viscosity reduction at 10% additive loading for the model solvents. The team also performed complex screening studies on additive loadings and mixing effect among additives using the design of experiments. Based on multiple screening experiments, one additive-solvent candidate was down-selected for synthetic flue gas testing. A 100-hour continuous absorption/desorption study was conducted under simulated flue gas using a lab-scale continuous capture and separation system. No degradation (for both solvent and additive) was observed based on the GC results of the solvent samples collected from the continuous study. The team conducted preliminary engineering analyses and cost-benefit analyses to quantify the potential economic benefits of the additive approach for solvent viscosity reduction. Based on the experimental data, CO 2 capture cost savings from the capital and operating cost savings are estimated at $\$$4.7/tonne and $\$$0.3/tonne CO 2 captured, respectively. Considering the additive cost, the net benefit is estimated to be between $\$$4.32~$\$$4.86/tonne CO 2 captured.

20 FOSSIL-FUELED POWER PLANTS↗

A classical model for three-body interactions in aqueous ionic systems

We present a classical induction model to evaluate the three-body ion–water–water (I–W–W) and water–water–water (W–W–W) interactions in aqueous ionic systems. The classical description of the induction energy is based on electrostatic distributed multipoles up to hexadecapole and distributed polarizabilities up to quadrupole–quadrupole on the O and H atoms of water. The monatomic ions were described by a point charge and a dipole–dipole polarizability, while for the polyatomic ions, distributed multipoles up to hexadecapole and distributed polarizabilities up to quadrupole–quadrupole were used. The accuracy of the classical model is benchmarked against an accurate dataset of 936 (I–W–W) and 2184 (W–W–W) three-body terms for 13 different monatomic and polyatomic cation and anion systems. The classical model shows excellent agreement with the reference second order Moller–Plesset and coupled-cluster single double and perturbative triple [CCSD(T)] three-body energies. The Root-Mean-Square-Errors (RMSEs) for monatomic cations, monatomic anions, and polyatomic ions were 0.29, 0.25, and 0.12 kcal/mol, respectively. The corresponding RMSE for 1744 CCSD(T)/aVTZ three-body (W–W–W) energies, used to train MB-pol, was 0.12 kcal/mol. The accuracy of the proposed classical model demonstrates that the three-body term for aqueous ionic systems can be accurately modeled classically. This approach provides a fast, efficient, and as-accurate path toward modeling the three-body term in aqueous ionic systems that is fully transferable across systems with different ions without the need to fit to tens of thousands of ab initio calculations for each ion to extend existing many-body force fields to interactions between water and ions.

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