Article
Chemistry, Physical
Dhivya Manogaran, Sadasivam Manogaran
Summary: This study revisits the conversion of anharmonic force constants to compliance constants and suggests new variants of existing equations. The reverse conversion of anharmonic compliance constants to force constants is addressed, and new expressions for computing cubic and quartic anharmonic ICs using compliance constants are presented. The ability to extract diagonal harmonic and anharmonic compliance and force constants may open up new possibilities for useful chemical applications.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2022)
Article
Engineering, Chemical
Kai Wang, Haoyang Huang, Yongsheng Han
Summary: The study suggests using chemical potential difference to quantify the interface environment in the synthesis of silver particles, finding that the morphologies of the particles are closely dependent on the chemical potential difference.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Chemistry, Multidisciplinary
Hyesun Hwang, Periklis Papadopoulos, Syuji Fujii, Sanghyuk Wooh
Summary: This study introduces a novel noncontact light-driven droplet manipulation method that utilizes photothermal effect to induce Marangoni flow for droplet motion on solid surfaces. The direction of motion can be precisely controlled by changing the irradiation position, and the addition of a miscible liquid can reverse the motion direction. The authors also show that spherical droplets on liquid repellent surfaces move through a rolling mechanism instead of sliding.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Shidong Li, Anqi Sng, Dan Daniel, Hon Chung Lau, Ole Torsaeter, Ludger P. Stubbs
Summary: Silica nanoparticles or nanofluids can alter the wettability of surfaces, making them hydrophilic and oil-repellent under water. The adsorption of nanoparticles onto surfaces forms a porous layer that reduces contact between oil droplets and solid substrates, thereby significantly lowering the adhesion force.Experimental findings suggest that even a small addition of nanoparticles can improve oil recovery rates in micro-models with glass channels resembling physical rock networks.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Construction & Building Technology
Zedi Zhang, Zijian Jia, Jinyan Shi, Yifan Jiang, Nemkumar Banthia, Yamei Zhang
Summary: This study analyzes the static yield stress evolution of cement paste within 3 hours and finds that it is mainly driven by colloidal force and cement hydration, but their roles and contributions are not yet clear. Three stages are distinguished: the initial stage (before 30 minutes), the induction stage (30-60 minutes), and the acceleration stage (after 60 minutes). Colloidal force mainly contributes to the increase in static yield stress before the acceleration stage. Hydration has been found to determine the evolution trend of static yield stress since the induction stage, identified by quantifying the interaction force between C-S-H instead of solely considering the C-S-H volume fraction. Based on quantitative results, this study comprehensively identifies how physico-chemical parameters control the static yield stress evolution at each stage. It provides a deep and quantitative understanding of the structural build-up process of cement paste.
CEMENT AND CONCRETE RESEARCH
(2023)
Article
Chemistry, Physical
Sarthak Nag, Yoko Tomo, Hideaki Teshima, Koji Takahashi, Masamichi Kohno
Summary: This study investigates the dynamics of nanobubbles using in situ liquid-phase electron microscopy, revealing multiple stabilization theories and pathways for nanobubbles. The study found that a freely growing-shrinking nanobubble can induce anisotropic depinning in strongly pinned neighboring nanobubbles' three-phase contact line. Additionally, the role of the electric double layer in suppressing and delaying the coalescence of nanobubbles is highlighted.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Environmental Sciences
Ping Guo, Qin Li, Haidong Guo, Huimin Li
Summary: Industrial heritage redevelopment involves the reuse and development of original industrial buildings. By analyzing sustainability driving factors and attributes, the core driving forces of sustainable development can be quantified, highlighting the importance of sustainability in urban renewal.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2021)
Article
Thermodynamics
Nobuyuki Fujisawa, Hirokazu Kawabata, Motofumi Tanaka
Summary: The impact of a low-speed droplet on a very-thin liquid film on a solid surface was experimentally analyzed to understand its behavior and impact force. It was found that very-thin liquid films have high impact forces and delayed peak impact times. Increasing the film thickness resulted in gradually increasing impact forces, which can be explained by splash formation and interactions with the liquid film. The simulation results of surface impact-pressure variation were in agreement with the experimental observations, showing a damping of impact pressure immediately after droplet impact, followed by an increase in impact force at a later stage.
EXPERIMENTAL THERMAL AND FLUID SCIENCE
(2023)
Article
Chemistry, Physical
Eric R. Beyerle, Shams Mehdi, Pratyush Tiwary
Summary: This article introduces a physics-based machine learning method called SPIB for finding important entropy, energy, and enthalpy barriers in physical systems. Through analysis of different systems of varying complexity, SPIB demonstrates good predictive performance, aiding in the understanding and sampling of activated mechanisms.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Analytical
Chamika K. Madawala, Hansol D. Lee, Chathuri P. Kaluarachchi, Alexei V. Tivanski
Summary: The viscosity of atmospheric aerosols is important for climate and environmental effects. Direct viscosity measurements of submicrometer individual aerosols are currently limited. This study presents a method using AFM to directly measure the viscosity of submicrometer semisolid aerosol particles and verifies its accuracy using model systems. The method is applicable to particles of different sizes and does not require prior knowledge.
ANALYTICAL CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Azat O. Tipeev, Jose P. Rino, Edgar D. Zanotto
Summary: This study focused on the relationship between crystal nucleation and relaxation in supercooled liquids. By conducting molecular dynamics simulations on Germanium liquid, the researchers determined three relaxation times and confirmed the existence of a kinetic spinodal. The findings suggest that viscosity provides a lower bound to the intrinsic structural relaxation times and shed light on fundamental questions related to supercooled liquids.
Article
Chemistry, Physical
Marco Mendolicchio, Julien Bloino, Vincenzo Barone
Summary: This paper presents the implementation and validation of a second-order perturbative approach for anharmonic vibrations based on curvilinear internal coordinates. The results confirm that curvilinear coordinates significantly reduce inter-mode couplings and increase the reliability of low-order perturbative treatments for semi-rigid molecules. The study also paves the way for accurately representing flexible molecules with different levels of theory.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Multidisciplinary
Xiao-Yu Xu, Zheng Xu, Xiao-Dong Wang, Shao-Chun Qin, Yan-Wen Qian, Li-Ding Wang, Jun-Shan Liu
Summary: A novel electrostatic loading method for high-viscous liquids is presented, aiming to precisely control the formation and breaking of a cone-shaped liquid bridge. By adjusting electrical and geometric parameters, and utilizing the electric field intensity and formation process of the liquid bridge, the volume of the loaded droplet can be further regulated.
Article
Instruments & Instrumentation
Mingzhe Li, Chi Zhan, Weiyi Lu
Summary: This paper introduces a new design of liquid-based shape memory materials by controlling the liquid outflow behavior from hydrophobic nanopores. The liquid outflow process is controlled by the thermoresponsive sensitive bubble nucleation process in the confined nanoenvironment, which opens up new possibilities for advanced shape memory materials design.
SMART MATERIALS AND STRUCTURES
(2021)
Article
Chemistry, Multidisciplinary
Zhaomiao Liu, Chenchen Zhang, Siyu Zhao, Yan Pang, Xiang Wang
Summary: The formation of liquid metal droplets in a microfluidic cross junction with different viscosities of the continuous phase is investigated experimentally and theoretically. The flow pattern is classified into squeezing and dripping based on the presence of gaps. The differences in driving forces between the two patterns are analyzed theoretically and confirmed experimentally. The roles of squeezing force and shear force in droplet formation vary due to the dynamic evolutions of the gap width.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2023)
Article
Chemistry, Physical
Zachary Smith, Debabrata Pramanik, Sun-Ting Tsai, Pratyush Tiwary
JOURNAL OF CHEMICAL PHYSICS
(2018)
Article
Chemistry, Physical
Shashank Pant, Zachary Smith, Yihang Wang, Emad Tajkhorshid, Pratyush Tiwary
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Zachary Smith, Pratyush Tiwary
Summary: This study utilizes tools from probabilistic graphical modeling to develop a factor graph trained through belief propagation, which helps factorize high-dimensional molecular dynamics simulation data into a more manageable form. Through analysis of peptide conformational dynamics and validation through intervention schemes, the study demonstrates the potential for enhanced sampling by using approximate probability distributions as static bias. This work introduces a useful approach for dealing with high-dimensional molecular simulations.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Pavan Ravindra, Zachary Smith, Pratyush Tiwary
MOLECULAR SYSTEMS DESIGN & ENGINEERING
(2020)