Article
Meteorology & Atmospheric Sciences
Zheguang Zou, Parsa Bakhtiari Rad, Leonardo Macelloni, Likun Zhang
Summary: Seismic oceanography is a new interdisciplinary field that uses seismic reflection data to study the oceanic water column. By analyzing 3D seismic data from the Gulf of Mexico, researchers found that temporal variations are more prominent in the crossline direction than in the inline direction, leading to discontinuities in crossline images. However, a series of 3D inline images can capture temporal variations of thermohaline structures induced by ocean dynamics. This suggests the potential use of marine 3D seismic data in studying time-evolving mesoscale ocean dynamics.
Article
Chemistry, Physical
Grzegorz Szamel
Summary: In this study, an alternative theory for the relaxation of density fluctuations in glass-forming fluids is proposed. By deriving a local-in-time equation of motion for the density correlation function, the significance of the Franz-Parisi free energy functional for the evolution of the density correlation function is identified.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Physics, Applied
V. V. Miletic, M. N. Popovic, S. P. Galovic, D. D. Markushev, M. V. Nesic
Summary: To detect the photothermal effect in a sample with low optical absorption, an optically opaque layer needs to be applied on its surface. A model is derived for optically induced temperature variations in this structure, considering a thin coating on the non-illuminated side of the sample and neglecting heat dissipation in the coating. The model is validated by comparing with results from a two-layer structure model. The influence of optical absorption on surface temperature variations in both transparent and semi-transparent films, regardless of their thermal conductivity, is analyzed. It is shown that the effects of optical absorption can be observed through temperature measurements, even for low absorbance samples.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Physics, Multidisciplinary
Yuichi Itto
Summary: By analogizing fluctuating diffusivity to thermodynamics, this study delves into the fluctuating diffusivity of messenger RNA molecules fluorescently fused to a protein in living cells. The research identifies the analogs of internal energy, heat, and work for RNA-protein particles, and shows that a Clausius-like inequality holds for the entropy associated with diffusivity fluctuations. Additionally, the change of the statistical fluctuation distribution is examined from a geometric perspective, contributing to a deeper understanding of fluctuating diffusivity in light of thermodynamic laws.
Article
Green & Sustainable Science & Technology
Xincheng Hu, Jonathan Banks, Yunting Guo, Guangping Huang, Wei Victor Liu
Summary: This study investigates the effects of property variations on the predicted output capacity of deep coaxial borehole heat exchangers, showing that changes in properties can lead to discrepancies in the predictions, mainly manifested in over-predictions and the influences of factors such as flow rate and well depth.
Article
Geochemistry & Geophysics
Xin Zhong, Matthieu E. Galvez
Summary: In this study, we investigated the chemical equilibrium of subduction zones under sub-solidus conditions and found that all slabs release both volatile and non-volatile substances into the mantle wedge, contributing to its refertilization. However, certain mobile components may be trapped or pass through without interaction depending on the chemical contrasts between adjacent lithologies. Additionally, the accumulation of igneous alumina and silica in limestones was found to drive their decarbonation. This research provides valuable insights into the long-term chemical evolution of the shallow planetary interior and the thermomechanical behavior of the subduction interface.
JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH
(2022)
Article
Mechanics
F. Califano, R. Rashad, S. Stramigioli
Summary: This article presents a description of thermodynamics for continuum mechanical systems using the coordinate-free language of exterior calculus. It provides a detailed description of the mathematical tools needed to formulate the relevant conservation laws and describes the two thermodynamic principles using an axiomatic approach, resulting in a consistent description of entropy creation mechanisms on manifolds. It also specializes in Fourier-Navier-Stokes fluids.
Article
Mathematics, Applied
Hammadi Abidi, Guilong Gui
Summary: This paper demonstrates the global unique solvability of the 2-D incompressible inhomogeneous Navier-Stokes equations with initial data in the critical Besov space, showing that this space is almost like the energy space in this 2-D system.
ARCHIVE FOR RATIONAL MECHANICS AND ANALYSIS
(2021)
Article
Chemistry, Physical
Gyehyun Park, Myung Keun Cho, YounJoon Jung
Summary: The study proposes a theoretical model and performs molecular dynamics simulations to quantify the sequence-dependent kink probability of strongly bent DNA. Results show that sequences with TA dinucleotide repeats flanked by GC steps increase kink propensity, and the number of base pairs involved in local opening is coupled with sequence-specific bubble formation free energy.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Physics, Fluids & Plasmas
P. M. Pasinetti, A. J. Ramirez-Pastor, E. E. Vogel
Summary: By combining Monte Carlo simulations and thermodynamic integration method, this study investigates the configurational entropy of straight rigid rods adsorbed on three-dimensional lattices. Different phase diagrams are obtained based on the lengths of the rods. The results provide numerical validation of a recent analytical prediction and support the superuniversality of entropy behavior on hypercubical lattices.
Article
Thermodynamics
Guangpeng Feng, Lin Qiu, Yanhui Feng, Xinxin Zhang
Summary: A topology optimization framework based on isotropic material is developed to design highly thermal conductive porous structures. The study shows that by optimizing the microstructure, it is possible to achieve thermal conductivity and mass diffusivity close to theoretical bounds. The selective laser melting technique enables the accurate fabrication of the microstructure of these lattice materials.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Astronomy & Astrophysics
Huw Morgan
Summary: This study focuses on using innovative techniques to observe density variations in the slow solar wind within the streamer belts, finding large amplitude fluctuations over timescales of hours to days. The results show good agreement with measurements from the Parker Solar Probe at perihelion, indicating that these variations likely play a significant role in the slow solar wind variability.
ASTROPHYSICAL JOURNAL
(2021)
Article
Engineering, Multidisciplinary
K. R. Rajagopal, C. Rodriguez
Summary: We propose a framework for modeling special Cosserat rods with evolving natural configurations, which is nonlinear, geometrically exact, and thermodynamically consistent. By enforcing the weaker form of the Clausius-Duhem inequality that the rate of total entropy production is non-decreasing, constitutive relations and governing field equations are derived. Two models are obtained from this procedure, with one satisfying the stronger form of the Clausius-Duhem inequality and the other satisfying the global form of the inequality. Furthermore, our model exhibits both solid-like stress relaxation and certain quadratic strain energies.
INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE
(2023)
Article
Chemistry, Physical
Marc Reimann, Martin Kaupp
Summary: This article presents an analytical approach to compute the excess entropy of solvation at constant pressure in 3D-RISM calculations. The approach considers changes in the macroscopic dielectric constant of the solvent with temperature and density variations. It gives reasonable results for self-consistently determined electrostatics, particularly for entropy differences, and shows promise in obtaining (semi)quantitative agreement with experimental reaction entropies.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Mathematics
Matteo Caggio, Donatella Donatelli
Summary: This paper investigates high Mach number flows for compressible barotropic fluids of Korteweg type with density dependent viscosity. The existence of weak solutions and the convergence of solutions in the high Mach number limit are proven. Additionally, an interesting property concerning the propagation of vacuum zones is obtained for a capillary fluid with a specific choice of initial velocity datum.
JOURNAL OF DIFFERENTIAL EQUATIONS
(2021)
Article
Chemistry, Physical
Murari Singh, Zachary M. Sherman, Delia J. Milliron, Thomas M. Truskett
Summary: Gel assemblies of functional nanoparticles offer promise as versatile materials platforms. In this study, a mutual polarization method and a coarse-grained model were used to study the behavior of plasmonic linker gels. The simulation results demonstrate the capability to modulate the spectral features and mechanical properties of the gel by selecting different linkers.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Jiho Kang, Zachary M. Sherman, Hannah S. N. Crory, Diana L. Conrad, Marina W. Berry, Benjamin J. Roman, Eric Anslyn, Thomas M. Truskett, Delia J. Milliron
Summary: Gelation is a powerful strategy for assembling plasmonic nanocrystal networks with customizable collective properties. Using thermoresponsive metal-terpyridine links, we demonstrate mixed nanocrystal gel networks that can rapidly assemble and disassemble with thermal cycling. By intermixing plasmonic indium oxide nanocrystals with different characteristics, we observe collective infrared absorption that deviates systematically from a linear combination of single-component gels. Our simulations reveal that these spectral deviations originate from cross-coupling between nanocrystals with distinct plasmonic properties. This thermoreversible linking strategy enables the tuning of far- and near-field optical properties in mixed nanocrystal gels.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Anthony J. J. Cooper, Michael P. P. Howard, Sanket Kadulkar, David Zhao, Kris T. T. Delaney, Venkat Ganesan, Thomas M. M. Truskett, Glenn H. H. Fredrickson
Summary: We have developed a multiscale simulation model for predicting solute diffusion through porous triblock copolymer membranes. The model combines self-consistent field theory (SCFT) and on-lattice kinetic Monte Carlo (kMC) simulations. Solvation is simulated in SCFT by constraining the glassy membrane matrix while relaxing the brush-like membrane pore coating against the solvent. The kMC simulations capture the resulting solute spatial distribution and concentration-dependent local diffusivity in the polymer-coated pores.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Amjad Chowdhury, Neha Manohar, Geetika Guruprasad, Amy T. Chen, Alfredo Lanzaro, Marco Blanco, Keith P. Johnston, Thomas M. Truskett
Summary: In this study, the influence of short-range anisotropic attractions and long-range Coulombic repulsion on the properties of clusters in concentrated monoclonal antibody solutions was investigated. The cluster-size distributions, cluster fractal dimensions, radial distribution functions, and static structure factors were analyzed through molecular dynamics simulations. A framework combining a viscosity model and simulation library was used to characterize the attraction, repulsion, and clustering of an experimental monoclonal antibody in different pH and cosolute conditions.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Allison M. Green, Sanket Kadulkar, Zachary M. Sherman, Thomas M. Fitzsimons, Charles K. Ofosu, Jiajun Yan, David Zhao, Jan Ilavsky, Adrianne M. Rosales, Brett A. Helms, Venkat Ganesan, Thomas M. Truskett, Delia J. Milliron
Summary: This study investigates how wrapping colloidal tin-doped indium oxide nanocrystals with polymers affects their depletion induced interactions and assembly. The results show that the molecular weight of the depletant, as well as the surface density and molecular weight of the polymer grafts, play a crucial role in determining assembly thresholds. These findings are unique to depletion-driven assembly at the nanoscale and mirror the phase behavior of grafted nanoparticle-polymer composites. Optical and rheological responses of different polymer shell architectures were studied to understand how structural differences impact properties. This research discusses the potential for designing responsive depletion interactions and dynamically reconfigurable materials at the nanoscale.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Charles K. Ofosu, Jiho Kang, Thomas M. Truskett, Delia J. Milliron
Summary: The interactions between nanocrystals in solvents can affect their self-assembly behavior and colloidal stability. In this study, the interactions of oleate-capped In2O3 nanocrystals dispersed in nonpolar solvents were investigated using small-angle X-ray scattering and osmotic second virial coefficient analysis. The results demonstrated a correlation between the hydrodynamic diameter and thermodynamic diameter of the nanocrystals. This research provides a foundation for the customized assembly of nanoscale structures.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Polymer Science
Sanket Kadulkar, Zachary W. Brotherton, Anna L. Lynch, Gabriel Pohlman, Zidan Zhang, Rudy Torres, Arumugam Manthiram, Nathaniel A. Lynd, Thomas M. Truskett, Venkat Ganesan
Summary: Single-ion conducting polymer electrolytes (SICPEs) with bottlebrush and comb-branched architecture offer high lithium transference numbers and desirable physical properties. However, the mechanisms of ion transport in these systems are poorly understood.
Article
Medicine, Research & Experimental
Amjad A. Chowdhury, Neha Manohar, Marta A. Witek, Mahlet A. Woldeyes, Ranajoy Majumdar, Ken K. Qian, William D. Kimball, Shifeng Xu, Alfredo Lanzaro, Thomas M. Truskett, Keith P. Johnston
Summary: This study quantifies the short-range anisotropic attraction between the complementarity-determining region (CDR) and CH3 domains (KCDR-CH3) for vedolizumab IgG1, IgG2, or IgG4 subclasses using small-angle X-ray scattering (SAXS) and molecular dynamics simulations. It is found that IgG1, with the most positively charged CH3 domain, exhibits the strongest short-range attraction (KCDR-CH3) and forms the largest clusters with the highest viscosity (eta) at low ionic strength.
MOLECULAR PHARMACEUTICS
(2023)
Article
Chemistry, Multidisciplinary
Zachary M. Sherman, Kihoon Kim, Jiho Kang, Benjamin J. Roman, Hannah S. N. Crory, Diana L. Conrad, Stephanie A. Valenzuela, Emily Lin, Manuel N. Dominguez, Stephen L. Gibbs, Eric Anslyn, Delia J. Milliron, Thomas M. Truskett
Summary: The optical properties of nanoparticle assemblies are influenced by the unique characteristics of their building blocks and spatial organization, leading to emergent phenomena. A fast, materials agnostic method has been developed to simulate the optical response of large nanoparticle assemblies with structural and compositional complexity. This method overcomes the limitations of conventional electromagnetic simulations and achieves rapid and accurate convergence for complex configurations, enabling the design of complex and hierarchically structured assemblies with desired optical characteristics.
Editorial Material
Chemistry, Physical
Ryan B. Jadrich, Delia J. Milliron, Thomas M. Truskett
JOURNAL OF CHEMICAL PHYSICS
(2023)
Biographical-Item
Chemistry, Physical
Jeremy C. Palmer, Sapna Sarupria, Thomas M. Truskett
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Multidisciplinary
Kihoon Kim, Zachary M. Sherman, Angela Cleri, Woo Je Chang, Jon-Paul Maria, Thomas M. Truskett, Delia J. Milliron
Summary: By continuously varying doping at two length scales, the atomic and nanocrystal scales, the frequency and bandwidth of the collective plasmon resonance in nanocrystal-based metasurfaces can be tuned, leading to the emergence of a broad infrared spectral region with near-zero permittivity. This multiscale doping strategy offers a powerful approach to designing metamaterials for optical applications.
Article
Chemistry, Physical
Hashir M. Gauri, Zachary M. Sherman, Ahmed Al Harraq, Thomas M. Truskett, Bhuvnesh Bharti
Summary: Colloidal suspensions are ideal for studying crystallization and glass transition mechanisms, but lack active control over interparticle interactions. This study demonstrates the use of magnetic nanoparticle dispersions to program interactions between nonmagnetic microspheres using an external magnetic field. By applying the magnetic field, control over attractive and repulsive potentials allows for reversible transitions in colloidal structures. The study also reveals dynamic heterogeneity and a slowdown near the Wigner glass state.
Article
Chemistry, Physical
Amjad Chowdhury, Neha Manohar, Geetika Guruprasad, Amy T. Chen, Alfredo Lanzaro, Marco Blanco, Keith P. Johnston, Thomas M. Truskett
Summary: This study proposes an analytical model that relates the viscosity of monoclonal antibody (mAb) solutions to the formation of clusters due to attractive protein-protein interactions. The model takes into account the suboptimal packing and fractal dimension of the clusters. The effects of short-range, anisotropic attractions and long-range Coulombic repulsion on cluster properties are investigated using coarse-grained molecular dynamics simulations.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Multidisciplinary Sciences
Jiho Kang, Stephanie A. Valenzuela, Emily Y. Lin, Manuel N. Dominguez, Zachary M. Sherman, Thomas M. Truskett, Eric Anslyn, Delia J. Milliron
Summary: By using a metal coordination linkage, the bonding of nanocrystal gels can be quantified in situ, allowing for the establishment of their structure and thermodynamic bases. The color change based on this linkage enables the development of switchable gels and provides new insights for the rational design of programmable nanocrystal networks.