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In this work, we provide a simple method to represent the contact line dynamics of an evaporating sessile droplet. As a droplet evaporates, two distinct contact line dynamics are observed. They are collectively known as modes of evaporation, namely Constant Contact Radius (CCR) and Constant Contact Angle (CCA). Another intermediate mode-Stick-Slide (SS) or mixed mode is also commonly observed. In this article, we are able to provide a graphical representation to these modes (named as MOE plot), which is visually more comprehensive especially for comparative studies. In addition, the method facilitates quantitative estimation for mode of evaporation (named as MOE fraction or MOEf), which doesn't exist in literature. Thus, various substrates can now be compared based on mode of evaporation (or contact line dynamics), which are governed by fluid property and surface characteristics.
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J Chem Theory Comput
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Materials DX Research Center, National Institute of Advanced Industrial Science and Technology, Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan.
The quantum mechanics/molecular mechanics (QM/MM) method is a powerful approach for investigating solid surfaces in contact with various types of media, since it allows for flexible modeling of complex interfaces while maintaining an all-atom representation. The mean-field QM/MM method is an average reaction field model within the QM/MM framework. The method addresses the challenges associated with the statistical sampling of interfacial atomic configurations of a medium and enables efficient calculation of free energies.
View Article and Find Full Text PDFPhys Rev Lett
August 2025
University of Mississippi, National Center for Physical Acoustics and Department of Physics and Astronomy, University, Mississippi 38677, USA.
Meniscus oscillations at interfaces between liquids, solids, and air significantly impact fluid dynamics and control. While idealized models exist, experimental data on capillary-gravity wave scattering involving meniscus effects remain limited. In this Letter, we systematically measured wave transmission past a surface-piercing barrier, focusing on meniscus effects.
View Article and Find Full Text PDFBioinformatics
September 2025
Biocomputation and Complex Systems Physics Institute (BIFI)-Joint Unit GBsC-CSIC, University of Zaragoza, Zaragoza, 50018, Spain.
Motivation: The stability of protein interfaces influences protein dynamics and unfolding cooperativity. Although in some cases the dynamics of proteins can be deduced from their topology, much of the stability of an interface is related to the complementarity of the interacting parts. It is also important to note that proteins that display non-cooperative unfolding cannot be rationally stabilized unless the regions that unfold first are known.
View Article and Find Full Text PDFProc Natl Acad Sci U S A
September 2025
PandemiX - Center for Interdisciplinary Study of Pandemic Signatures, Copenhagen 2300, Denmark.
We analyzed the patterns of transmission in the 2022 clade IIb mpox epidemic as it unfolded in the European population of men who have sex with men (MSM). We developed an agent-based model that simulates sexual pair formation, incorporating both brief and longer-term sexual relationships. The model implements survey data on the sexual behavior of MSM and accounts for the highly heterogeneous nature of the sexual contact network within this community.
View Article and Find Full Text PDFBiomater Sci
September 2025
School of Environment and Science, Griffith University, Nathan, QLD 4111, Australia.
The increasing use of blood-contacting medical devices has brought about significant advancements in patient care, yet it also presents challenges such as thrombus formation and infection risks. Surface coatings play a vital role in mitigating these side effects, enhancing the safety and effectiveness of such devices. In this study, we introduced a novel coating employing poly(aspartic acid) (PASP), which can be easily applied through various modification pathways.
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