Article
Computer Science, Interdisciplinary Applications
William Robert Saunders, James Grant, Eike Hermann Muller
Summary: In this paper, a new multilevel method is proposed to reduce the computational complexity to O(log(N)) per Metropolis-Hastings step while maintaining errors comparable to direct Ewald summation. By better balancing the time spent in the proposal- and acceptance-stages of each Metropolis-Hastings step, the overall cost is reduced, allowing for the simulation of very large systems of charged particles with accurate electrostatics.
JOURNAL OF COMPUTATIONAL PHYSICS
(2021)
Article
Biochemistry & Molecular Biology
C. H. Wong, E. A. Buntov, W. S. Yip, S. To, M. B. Guseva, A. F. Zatsepin
Summary: Through Monte Carlo simulation, we investigated the kink structures in free-standing carbon nanowires under high temperatures. Our study found that short carbon chains exhibit disordered kink structures at high temperatures, which may enhance the chemisorption of negatively charged atoms and provide important insights for the development of high-temperature chemisorption materials.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Materials Science, Multidisciplinary
A. G. Nastovjak, D. V. Shterental, N. L. Shwartz
Summary: The morphology transformation of densely packed GaAs nanowires during high temperature annealing was studied using Monte Carlo simulation. It was found that arsenic evaporation mainly occurs in the upper part of the nanowires, while destruction and restoration processes occur in the lower part. This results in the formation of gallium droplets primarily at the top part of the nanowires. Additionally, a droplet-free region is formed on the sidewall of sufficiently long nanowires after annealing. Simulation results also suggest the growth of dendritic nanowires under incongruent evaporation conditions.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Joseph R. Maestas, Fuduo Ma, Ning Wu, David T. Wu
Summary: This study explores the mechanism of colloidal particles assembling into quasi-two-dimensional materials under externally applied electric fields. The research identifies previously unobserved structures and proposes a simple method to control the ratio of particles between different planes.
Review
Engineering, Biomedical
Eduardo Anaya-Plaza, Ahmed Shaukat, Inka Lehtonen, Mauri A. Kostiainen
Summary: The strategy of combining biomolecules and synthetic components to develop biohybrids is becoming increasingly popular for preparing highly customized and biocompatible functional materials, allowing the excellent properties of carbon nanotubes (CNTs) to be applied to biomedical applications. The resulting well-defined composites of CNTs conjugated with relevant biomolecules enable the exploitation of nanoscale properties at the micro- and macroscale, with potential applications in tissue engineering, sensors, and wearable electronics. This review presents the underlying chemistry behind the CNT-based biohybrid materials and discusses the future directions of the field.
ADVANCED HEALTHCARE MATERIALS
(2021)
Article
Chemistry, Physical
Jakub Lisiecki, Pawel Szabelski
Summary: The study focused on the on-surface self-assembly of organometallic precursor architectures using tetrasubstituted naphthalene building blocks with different halogen atom distributions. The simulations explored the influence of intramolecular distribution of substituents on the morphology of resulting superstructures, demonstrating the possibility of directing self-assembly towards networks with controllable pore shape and size.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Biophysics
Govind Menon
Summary: An interplay between algorithmic and mechanistic viewpoints is crucial for quantifying rates of transition in developmental pathways. An ab initio method utilizing information theory and geometry is discussed to model conformational entropy of linkages, revealing connections between biological questions and mathematical foundations.
BIOPHYSICAL JOURNAL
(2021)
Article
Chemistry, Physical
Sandra C. C. Nunes, A. A. C. C. Pais
Summary: Introduces the first step in gene delivery applications, which is the interaction with negatively charged cell membranes. Discusses the complexity and factors influencing the interaction between DNA and cell membranes, and presents the use of Monte Carlo simulations to determine the optimal conditions for DNA-polyplex adsorption.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Sumit Roy, Venkata Sai Sreyas Adury, Anish Rao, Soumendu Roy, Arnab Mukherjee, Pramod P. Pillai
Summary: This study reports the design of a multifunctional bioplasmonic network through the long-range self-assembly ability of ATP in the presence of cations and gold nanoparticles. The coordination of ATP-Ca2+ helps regulate the electrostatic interaction, transforming an uncontrolled precipitation into a kinetically controlled aggregation process. Additionally, ATP and AuNP retain their inherent properties in the multifunctional bioplasmonic network, and the electrostatically directed self-assembly process is applicable to different nucleotide-nanoparticle systems.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Physics, Fluids & Plasmas
Deborah Schwarcz, Stanislav Burov
Summary: Recent experiments have shown that using a liquid substrate can improve the production of amorphous materials. Our study demonstrates that introducing motion to the substrate atoms can enhance the self-assembly process of particles on top of the substrate.
Article
Crystallography
Karolina Nieckarz, Damian Nieckarz
Summary: In this study, the lattice Monte Carlo simulation technique was used to investigate the chemical information encoded in a family of positional isomers adsorbed on a metal surface. Depending on the intramolecular distribution of active centers, different two-dimensional patterns can be obtained through metal-directed self-assembly, which is crucial for the construction of stable and complex nanomaterials on surfaces.
Article
Materials Science, Composites
Mojtaba Haghgoo, Reza Ansari, Mohammad Kazem Hassanzadeh-Aghdam, Sung-Hwan Jang, Mohammad Nankali
Summary: A 3D Monte Carlo method combined with a percolation model was used to predict the electrical resistivity and piezoresistive sensitivity of CNT-polymer piezoresistive sensors. The study found that CNTs tend to form agglomerations in the insulating layer of the polymer matrix. The electrical resistivity of the nanocomposite with a defined agglomeration state was determined by considering the tunneling effect between connected CNTs.
COMPOSITES SCIENCE AND TECHNOLOGY
(2023)
Article
Nanoscience & Nanotechnology
Kelly L. White, Max A. Umantsev, Jeremy D. Low, James P. Custer, James F. Cahoon
Summary: Diodes are essential components in controlling electrical charge flow, and geometric diodes have the ability to preferentially direct charge carriers in one direction through geometric asymmetry. Silicon nanowire-based geometric diodes have been shown to operate at room temperature, with the potential to achieve zero-bias turn-on voltage and rectify THz frequencies. This study investigates the relationship between geometry and charge carrier transport in silicon nanowire geometric diodes, revealing the importance of blocking effect and providing guidelines for future design and interpretation of experimental results. Understanding quasi-ballistic transport is crucial for achieving THz rectification for high-speed data transfer and long-wavelength energy harvesting.
ACS APPLIED NANO MATERIALS
(2023)
Article
Statistics & Probability
Joe Marion, Joseph Mathews, Scott C. Schmidler
Summary: We present bounds for the finite-sample error of sequential Monte Carlo samplers on static spaces. Our approach explicitly relates the performance of the algorithm to properties of the chosen sequence of distributions and mixing properties of the associated Markov kernels. This allows us to give the first finite-sample comparison to other Monte Carlo schemes. We obtain bounds for the complexity of sequential Monte Carlo approximations for a variety of target distributions such as finite spaces, product measures, and log-concave distributions including Bayesian logistic regression. The bounds obtained are within a logarithmic factor of similar bounds obtainable for Markov chain Monte Carlo.
ANNALS OF STATISTICS
(2023)
Article
Chemistry, Multidisciplinary
Yanzhao Pang, Mingliang Jin
Summary: A highly aligned AgNW array film was prepared using a self-assembly method, which showed excellent signal reproducibility and detection ability at low concentrations. The uniform distribution of hot spots inside the AgNW substrate amplified the SERS signal.
Article
Biochemistry & Molecular Biology
Begona Monterroso, Silvia Zorrilla, Marta Sobrinos-Sanguino, Miguel A. Robles-Ramos, Marina Lopez-Alvarez, William Margolin, Christine D. Keating, German Rivas
Article
Multidisciplinary Sciences
Raghav R. Poudyal, Rebecca M. Guth-Metzler, Andrew J. Veenis, Erica A. Frankel, Christine D. Keating, Philip C. Bevilacqua
NATURE COMMUNICATIONS
(2019)
Article
Chemistry, Multidisciplinary
Fatma Pir Cakmak, Alex T. Grigas, Christine D. Keating
Article
Biochemistry & Molecular Biology
Gregory A. Mountain, Christine D. Keating
Article
Chemistry, Physical
Andrew T. Rowland, David N. Cacace, Nuerxida Pulati, Morgan L. Gulley, Christine D. Keating
CHEMISTRY OF MATERIALS
(2019)
Article
Chemistry, Physical
Omid Jahanmahin, David J. Kirby, Benjamin D. Smith, Christopher A. Albright, Zachary A. Gobert, Christine D. Keating, Kristen A. Fichthorn
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Physical
Nicole R. Famularo, Rachel S. Hendley, Sarah J. Boehm, Xuexue Guo, Theresa S. Mayer, Michael A. Bevan, Christine D. Keating
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Multidisciplinary
Jennifer R. Miller, Cheng-Yu Wang, Christine D. Keating, Zhiwen Liu
Article
Chemistry, Physical
Nicole R. Famularo, Lei Kang, Zehua Li, Tian Zhao, Kenneth L. Knappenberger, Christine D. Keating, Douglas H. Werner
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Multidisciplinary Sciences
Fatma Pir Cakmak, Saehyun Choi, McCauley O. Meyer, Philip C. Bevilacqua, Christine D. Keating
NATURE COMMUNICATIONS
(2020)
Article
Chemistry, Multidisciplinary
Charles D. Crowe, Albanie K. Hendrickson-Stives, Stephanie L. Kuhn, Jennifer B. Jackson, Christine D. Keating
Summary: The affordable 3D printed setup is a reliable tool for measuring the contact angle of water on various surfaces, using smart devices as the imaging basis. It provides proper backlighting, stable camera holder, and adjustable platform for samples, resulting in better quality images and improved data acquisition compared to handheld devices. Its success in teaching about water/surface interactions on different surfaces makes it a versatile tool for educators to explore various learning objectives.
JOURNAL OF CHEMICAL EDUCATION
(2021)
Article
Chemistry, Multidisciplinary
Fatma Pir Cakmak, Allyson M. Marianelli, Christine D. Keating
Summary: Formation of coacervate-supported phospholipid membranes by hydrating a dried lipid film in the presence of coacervate droplets leads to the presence of continuous lipid bilayers around many droplets. Different coating types on coacervate droplets result in membrane diversity within the same population, showcasing various functionalities.
Article
Chemistry, Multidisciplinary
Saehyun Choi, McCauley O. Meyer, Philip C. Bevilacqua, Christine D. Keating
Summary: Research has found significant differences in interactions between RNA and adjacent phases of decapeptide-based multiphase model membraneless organelles. Single- and double-stranded RNAs preferentially accumulate in different phases within the same droplet. This discovery is important for understanding and designing functional artificial membraneless organelles.
Article
Chemistry, Physical
Andrew T. Rowland, Christine D. Keating
Summary: Changing the aqueous two-phase system can impact droplet uniformity and solute partitioning, while comparing liposomes formed by extrusion with those formed by vortexing reveals similar effectiveness in creating functional microreactors. This study expands the compositions possible for liposome-stabilized, all-aqueous emulsion droplet bioreactors, providing cost and time-saving alternatives for production.
Article
Multidisciplinary Sciences
Hadi M. Fares, Alexander E. Marras, Jeffrey M. Ting, Matthew Tirrell, Christine D. Keating
NATURE COMMUNICATIONS
(2020)