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Molecular dynamics simulations use statistical mechanics at the atomistic scale to enable both the elucidation of fundamental mechanisms and the engineering of matter for desired tasks. The behavior of molecular systems at the microscale is…

Computational Physics · Physics 2020-12-25 Wujie Wang , Simon Axelrod , Rafael Gómez-Bombarelli

Many suspensions contain particles with complex shapes that are affected not only by hydrodynamics, but also by thermal fluctuations, internal kinematic constraints and other long-range non-hydrodynamic interactions. Modeling these systems…

Soft Condensed Matter · Physics 2025-07-31 Blaise Delmotte , Florencio Balboa Usabiaga

Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…

Soft Condensed Matter · Physics 2016-08-08 I. Nezbeda , J. Jirsák , F. Moučka , W. R. Smith

Colloidal building blocks with re-configurable shapes and dynamic interactions can exhibit unusual self-assembly behaviors and pathways. In this work, we consider the phase behavior of colloids coated with surface-mobile polymer brushes…

Soft Condensed Matter · Physics 2024-05-16 Yaxin Xu , Prabhat Jandhyala , Sho C. Takatori

The physical gelation of colloids produces elastic structures that are commonly used to stabilize complex fluids in multiple industries. However, the ability to control the level of elastic modulus of these materials is limited by the…

Soft Condensed Matter · Physics 2021-12-21 Peng-Kai Kao , Michael J. Solomon , Mahesh Ganesan

Curved particles have been shown to stabilize a range of states with unique order in dense suspensions of colloidal bent core liquid crystals. The shape of the colloidal rods encourages the formation of curved director fields. However,…

Soft Condensed Matter · Physics 2026-01-08 Nicholas W. Hackney , Joel T. Clemmer , Gary S. Grest

The last decade has witnessed a swiftly increasing interest in the design and production of novel multivalent molecules as powerful alternatives for conventional antibodies in the fight against cancer and infectious diseases. However, while…

Soft Condensed Matter · Physics 2019-08-23 Suman Saurabh , Francesco Piazza

Geometric confinement strongly influences the behavior of microparticles in liquid environments. However, to date, nonspherical particle behaviors close to confining boundaries, even as simple as planar walls, remain largely unexplored.…

Soft Condensed Matter · Physics 2020-12-23 Ruben W. Verweij , Stefania Ketzetzi , Joost de Graaf , Daniela J. Kraft

We use a confocal microscope to examine the motion of individual particles in a dense colloidal suspension. Close to the glass transition, particle motion is strongly spatially correlated. The correlations decay exponentially with particle…

Disordered Systems and Neural Networks · Physics 2007-08-09 Eric R. Weeks , John C. Crocker , David A. Weitz

Brownian motion is a universal characteristic of colloidal particles embedded in a host medium, and it is the fingerprint of molecular transport or diffusion, a generic feature of relevance not only in Physics but also in several branches…

Soft Condensed Matter · Physics 2023-06-01 Pavel Castro-Villarreal , César O. Solano-Cabrera , Ramón Castañeda-Priego

Monopole-like electrostatic interactions are ubiquitous in biology and condensed matter, but they are often screened by counter-ions and cannot be switched from attractive to repulsive. In colloidal science, where the prime goal is to…

Soft Condensed Matter · Physics 2020-01-06 Ye Yuan , Qingkun Liu , Bohdan Senyuk , Ivan I. Smalyukh

Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…

Chemical Physics · Physics 2018-09-26 Stefan Chmiela , Huziel E. Sauceda , Klaus-Robert Müller , Alexandre Tkatchenko

We review recent progress in the theoretical description of anisotropic hard colloidal particles. The shapes considered range from rods and dumbbells to rounded cubes, polyhedra and to biaxial particles with arbitrary shape. Our focus is on…

Colloidal particles at complex fluid interfaces and within films assemble to form ordered structures with high degrees of symmetry via interactions that include capillarity, elasticity, and other fields like electrostatic charge. Here we…

Incorporating functional molecules into sensor devices is an emerging field in molecular electronics that aims at exploiting the sensitivity of different molecules to their environment and turning it into an electrical signal. Among the…

Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…

Soft Condensed Matter · Physics 2025-09-15 Didarul Ahasan Redwan , Justin Reicher , Xin Yong

A protein's function depends critically on its conformational ensemble, a collection of energy weighted structures whose balance depends on temperature and environment. Though recent deep learning (DL) methods have substantially advanced…

Biomolecules · Quantitative Biology 2026-01-09 Myeongsang Lee , Lauren L. Porter

Through extensive molecular simulations we determine a phase diagram of attractive, flexible polymer chains in two and three dimensions. A surprisingly rich collection of distinct crystal morphologies appear, which can be finely tuned…

Imaging individual conformational instances of generic, inhomogeneous, transient or intrinsically disordered protein systems at the single molecule level in situ is one of the notable challenges in structural biology. Present techniques…

Quantum Physics · Physics 2021-12-08 Viktor S. Perunicic , Muhammad Usman , Charles D. Hill , Lloyd C. L. Hollenberg

Changes in the geometry and topology of self-assembled membranes underlie diverse processes across cellular biology and engineering. Similar to lipid bilayers, monolayer colloidal membranes have in-plane fluid-like dynamics and out-of-plane…