Competitive Interaction Design of Cooperative Systems Against Attacks
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The traditional goal of inverse self-assembly is to design interactions that drive particles toward a desired target structure. However, achieving successful self-assembly also requires tuning the thermodynamic conditions under which the structure is stable. In this work, we extend the inverse design paradigm to explicitly address this challenge by developing a framework for inverse thermodynamics, i.e., the design of interaction potentials that realize specific thermodynamic behavior. As a step in this direction, using patchy particle mixtures as a model system, we demonstrate how precise control over both bonding topology and bond energetics enables the programming of targeted phase behavior. In particular, we establish design principles for azeotropic demixing and show how to create mixtures that exhibit azeotropy at any prescribed composition. Our predictions are validated through Gibbs-ensemble simulations [Panagiotopoulos, Mol. Phys. 1987, 61, 813−826]. These results highlight the necessity of coupling structural design with thermodynamic engineering, and provide a blueprint for controlling complex phase behavior in multicomponent systems.
The results of machine learning models can often be difficult to interpret, especially for domain experts. Audio Explorer, the winning entry of the 2018 VAST Challenge, is an interactive data exploration tool that effectively communicates machine learning results, using coordinated geospatial, temporal, and auditory visualizations to promote information discovery.
Carbon capture and sequestration reduces carbon dioxide emissions and is critical in accomplishing carbon neutrality targets. Here, we demonstrate new sustainable, solid-state, polyamine-appended, cyanuric acid–stabilized melamine nanoporous networks (MNNs) via dynamic combinatorial chemistry (DCC) at the kilogram scale toward effective and high-capacity carbon dioxide capture. Polyamine-appended MNNs reaction mechanisms with carbon dioxide were elucidated with double-level DCC where two-dimensional heteronuclear chemical shift correlation nuclear magnetic resonance spectroscopy was performed to demonstrate the interatomic interactions. We distinguished ammonium carbamate pairs and a mix of ammonium carbamate and carbamic acid during carbon dioxide chemisorption. The coordination of polyamine and cyanuric acid modification endows MNNs with high adsorption capacity (1.82 millimoles per gram at 1 bar), fast adsorption time (less than 1 minute), low price, and extraordinary stability to cycling by flue gas. This work creates a general industrialization method toward carbon dioxide capture via DCC atomic-level design strategies.
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Design of next-generation membranes requires a nanoscopic understanding of the effect of biologically inspired heterogeneous surface chemistries and topologies (roughness) on local water and solute behavior. In particular, the rejection of small, neutral solutes, such as boric acid, poses a heretofore unsolved challenge. In prior work, a computational inverse design technique using an evolutionary optimization successfully uncovered new surface design strategies for optimized transport of water over solutes in smooth, model pores consisting of two surface chemistries. However, extending such an approach to more complex (and realistic) scenarios involving many surface chemistries as well as surface roughness is challenging due to the expanded design space. In this work, we develop a new approach that uses active learning to optimize in a reduced feature space of surface group interactions, finding parameters that lead to their assembly into ordered, optimal patterns. This approach rapidly identifies novel surface functionalizations that maximize the difference in water and boric acid transport through the nanopore. Moreover, we find that the roughness of the nanopore wall, independent of its chemistry, can be leveraged to enhance transport selectivity: oscillations in the pore wall diameter optimally inhibit boric acid transport by creating energetic wells from which the solute must escape to transport down the pore. Furthermore, this proof-of-concept demonstrates the potential for active learning strategies, in concert with molecular simulations, to rapidly navigate complex design spaces of aqueous interfaces and is promising as a tool for engineering water-mediated surface interactions for a broad range of applications.
Designing high–performance catalysts that can stabilize catalytic active sites against sintering to deactivation at temperature higher than 900°C is significant but challenging. In this work, we report a new strategy to obtain a transition metal oxide catalyst with high temperature stability for CO oxidation. This is achieved through a synergistic interfacial interaction at the interface of a heterostructure between high– entropy oxides (HEO, high temperature stability) and CuCeO x (catalytic site). The catalytic site (CuCeO x ) for CO oxidation is realized by dissolving an amount of Cu species in HEO into CeO 2 via an entropy–driven mechanochemical process. In situ XRD and HAADF–STEM have confirmed the high temperature stability of the heterostructure CuCeO x –HEO, which can remain its CO oxidation catalytic activity at elevated temperatures. It should be expected that this innovative will offer the potential to the synthesis of catalysts with high temperature stability in industry.
An Electron Ion Collider (EIC) has been identified in the Nuclear Physics Long Range Plan as the highest-priority facility for new construction. This talk presents an overview and status of the Jefferson Lab design of an EIC (JLEIC). It features frequent collisions of small electron and ion bunches providing a luminosity of 1033-1034 cm?1s?1 in a broad range of the center-of-mass energy. The small size of ion bunches is maintained against intra-beam scattering by a novel high-energy bunched beam electron cooling system. The figure-8 shape of the electron and all ion rings allows for preservation and ease of manipulation of the electron polarization and the spin of any ion species (p, d, 3He, Li, etc.). The interaction region is designed to accommodate a full-acceptance detector with complete coverage and geometry tagging in the forward and ultra-forward directions. The talk highlights recent progress on the JLEIC accelerator design with an emphasis on the integrated interaction region design.
Provisions are being made in the Electron Ion Collider (EIC) design for future installation of a second Interaction Region (IR), in addition to the day-one primary IR. The envisioned location for the second IR is the existing experi- mental hall at RHIC IP8. It is designed to work with the same beam energy combinations as the first IR, covering a full range of the center-of-mass energy of ?20 GeV to ?140 GeV. The goal of the second IR is to complement the first IR, and to improve the detection of scattered particles with magnetic rigidities similar to those of the ion beam. To achieve this, the second IR hadron beamline features a secondary focus in the forward ion direction. The design of the second IR is still evolving. This paper reports the current status of its pa- rameters, magnet layout, and beam dynamics and discusses the ongoing improvements being made to ensure its optimal performance.
Provisions are being made in the Electron Ion Collider (EIC) design for future installation of a second Interaction Region (IR), in addition to the day-one primary IR. The envisioned location for the second IR is the existing experi- mental hall at RHIC IP8. It is designed to work with the same beam energy combinations as the first IR, covering a full range of the center-of-mass energy of ?20 GeV to ?140 GeV. The goal of the second IR is to complement the first IR, and to improve the detection of scattered particles with magnetic rigidities similar to those of the ion beam. To achieve this, the second IR hadron beamline features a secondary focus in the forward ion direction. The design of the second IR is still evolving. This paper reports the current status of its pa- rameters, magnet layout, and beam dynamics and discusses the ongoing improvements being made to ensure its optimal performance.
The Jefferson Lab Electron Ion Collider (JLEIC) is a proposed new machine for nuclear physics research. As proposed, it will deliver between 15 and 65 GeV center of mass energy collisions between electrons and nuclei. It uses the existing CEBAF accelerator as a full energy injector to deliver 3 to 10 GeV electrons into a new electron collider ring. An all new ion accelerator and collider complex will deliver up to 100 GeV protons, or 40 GeV/nucleon ions. The machine will have luminosity goals of above 1033 cm-2 sec-1 in the whole energy range with a maximum of a few 1034 cm-2 sec-1. The two collider rings use a unique figure-of eight layout to deliver a high degree of polarization in both beams. The machine will include room for two interaction regions with only one initially installed. The crossing angle in the primary interaction region will be 50 mrad. The whole detector region including forward detection covers about 80 meters of the JLEIC complex. This paper will describe the requirements and preliminary designs for both the ion and electron beam magnets in the most complex 32 m long interaction region (IR) around the interaction point (IP). The interaction region has over thirty-seven superconducting magnets operating at 4.5K; these include dipoles, quadrupoles, skew-quadrupoles, solenoids, horizontal and vertical correctors and higher order multipole magnets. The paper will also discuss the electromagnetic interaction between these magnets.
Synthetic microbial consortia represent a frontier of synthetic biology that promises versatile engineering of cellular functions. They are primarily developed through the design and construction of cellular interactions that coordinate individual dynamics and generate collective behaviors. Here we review recent advances in the engineering of synthetic communities through cellular-interaction programming. We first examine fundamental building blocks for intercellular communication and unidirectional positive and negative interactions. Here, we then recap the assembly of the building blocks for creating bidirectional interactions in two-species ecosystems, which is followed by the discussion of engineering toward complex communities with increasing species numbers, under spatial contexts, and via model-guided design. We conclude by summarizing major challenges and future opportunities of engineered microbial ecosystems.
Aptamer selection against novel infections is a complicated and time-consuming approach. Synergy can be achieved by using computational methods together with experimental procedures. In this study, we aim to develop a reliable methodology for a rational aptamer in silico et vitro design. The new approach combines multiple steps: (1) Molecular design, based on screening in a DNA aptamer library and directed mutagenesis to fit the protein tertiary structure; (2) 3D molecular modeling of the target; (3) Molecular docking of an aptamer with the protein; (4) Molecular dynamics (MD) simulations of the complexes; (5) Quantum-mechanical (QM) evaluation of the interactions between aptamer and target with further analysis; (6) Experimental verification at each cycle for structure and binding affinity by using small-angle X-ray scattering, cytometry, and fluorescence polarization. By using a new iterative design procedure, structure- and interaction-based drug design (SIBDD), a highly specific aptamer to the receptor-binding domain of the SARS-CoV-2 spike protein, was developed and validated. The SIBDD approach enhances speed of the high-affinity aptamers development from scratch, using a target protein structure. The method could be used to improve existing aptamers for stronger binding. This approach brings to an advanced level the development of novel affinity probes, functional nucleic acids. It offers a blueprint for the straightforward design of targeting molecules for new pathogen agents and emerging variants.
Nuclear physics experiments envisioned at a proposed future Electron-Ion Collider (EIC) require high luminosity of 10^33-10^34 cm^-2s^-1 and a full-acceptance detector capable of reconstruction of a whole electron-ion collision event. Due to a large asymmetry in the electron and ion momenta in an EIC, the particles associated with the initial ion tend to go at very small angles and have small rigidity offsets with respect to the initial ion beam. They are detected after they pass through the apertures of the final focusing quadrupoles. Therefore, the apertures must be sufficiently large to provide the acceptance required by experiments. In addition, to maximize the luminosity, the final focusing quadrupoles must be placed as close to the interaction point as possible. A combination of these requirements presents serious detection, optics and engineering design challenges. We present a design of a full-acceptance interaction region of Jefferson Lab Electron-Ion Collider (JLEIC). The paper presents how this design addresses the above requirements up to an ion momentum of 200 GeV/c. We summarize the magnet parameters, which are kept consistent with the Nb-Ti superconducting magnet technology.
This paper presents a comprehensive overview of the Machine Detector Interface (MDI) design developed for the FCC-ee Feasibility Study. It highlights novel studies related to the lightweight interaction region, including a mechanical model of the vacuum chambers, integration of the vertex detector, the MDI alignment system, and assessments of machine-induced backgrounds. The small beam pipe radius and thickness, as well as the high power to be dissipated, require state-of-the-art mechanical design. The integration of all mechanical elements and detectors is challenging, necessitating careful studies to allow fulfilling conflicting requirements. The optimisation of the machine detector interface against formidable backgrounds is presented.
The Electron-Ion Collider (EIC) is envisioned as the next DOE Nuclear Physics facility. BNL is proposing eRHIC, a facility based on the existing RHIC complex as a cost effective realization of the EIC project with a peak luminosity of 1034 cm-2sec-1. An electron storage ring with an energy range from 5 to 18 GeV will be added in the existing RHIC tunnel. The beams will collide in up to two Interaction Regions (IRs). Balancing conflicting experimental physics and machine accelerator physics demands with realistic eRHIC IR magnet designs requires new concepts and careful attention to detail. We review recent work aimed at reducing IR magnet cost and at avoiding risk associated with using a high-field Nb3Sn actively shielded quadrupole that was present in an earlier design.