25 papers · ranked by Valyu relevance
Hua Tong, Peng Tan, Ning Xu
To distinguish between order and disorder is of fundamental importance to understanding solids. It becomes more significant with recent observations that solids with high structural order can behave like disordered solids, while properties of disordered solids can approach crystals under certain circumstance. It is…
Hua Tong, Ning Xu
We construct a new order parameter from the normal modes of vibration, based on the consideration of energy equipartition, to quantify the structural heterogeneity in disordered solids. The order parameter exhibits strong spatial correlations with low-temperature single particle dynamics and local structural entropy.…
Karina González-López, Eran Bouchbinder, Edan Lerner
Disordered solids, either crystalline with some degree of spatial disorder or glasses — commonly formed by quickly cooling a liquid to entirely avoid crystallization —, feature a broad range of physical properties due to their diverse underlying disordered structures. Quantifying mechanical disorder in such systems and…
Hua Tong, Peng Tan, Ning Xu
We find an order-disorder transition from crystals to disordered crystals for static packings of frictionless spheres. While the geometric indicators are mostly blind to the transition, disordered crystals already exhibit properties apart from crystals. The transition approaches the close packing of hard spheres…
Alistair R. Overy, Andrew B. Cairns, Matthew J. Cliffe, Arkadiy Simonov + 2 more
'Arkadiy Simonov' 'Matthew G. Tucker' 'Andrew L. Goodwin'] Functional materials design normally focuses on structurally ordered systems because disorder is considered detrimental to many functional properties. Here we challenge this paradigm by showing that particular types of strongly correlated disorder can give rise…
Zbigniew H. Stachurski
Mechanical, optical, magnetic and electronic properties of amorphous materials hold great promise towards current and emergent technologies. We distinguish at least four categories of amorphous (glassy) materials: (i) metallic; (ii) thin films; (iii) organic and inorganic thermoplastics; and (iv) amorphous permanent…
C. Richard A. Catlow
This editorial gives a brief discussion of the current status and role of computational modelling as a technique in structural science.
Arkadiy Simonov, Andrew L. Goodwin
Crystals are a state of matter characterised by periodic order. Yet crystalline materials can harbour disorder in many guises, such as non-repeating variations in composition, atom displacements, bonding arrangements, molecular orientations, conformations, charge states, orbital occupancies, or magnetic structure.…
Surajit Chakraborty, Vishnu V Krishnan, Kabir Ramola, Smarajit Karmakar + 1 more
'Smarajit Karmakar' 'Krzysztof Żur'] Title: Abstract We show through simulations of amorphous solids prepared in open-boundary conditions that they possess significantly fewer low-frequency vibrational modes compared to their periodic boundary counterparts. Specifically, using measurements of the vibrational density of…
Duyu Chen, Houlong Zhuang, Mohan Chen, Pinshane Y. Huang + 2 more
'Vojtěch Vlček' 'Yang Jiao'] Disordered hyperuniform (DHU) states are recently discovered exotic states of condensed matter. DHU systems are similar to liquids or glasses in that they are statistically isotropic and lack conventional long-range translational and orientational order. On the other hand, they completely…
Tomaso Aste, Perry Butler, Tiziana Di Matteo
We introduce the concept of self-referential order which provides a way to quantify structural organization in non crystalline materials. The key idea consists in the observation that, in a disordered system, where there is no ideal, reference, template structure, each sub-portion of the whole structure can be taken as…
Michael T. Ruggiero, Marcin Krynski, Eric Ofosu Kissi, Juraj Sibik + 11 more
The fundamental origins surrounding the dynamics of disordered solids near their characteristic glass transitions continue to be fiercely debated, even though a vast number of materials can form amorphous solids, including small-molecule organic, inorganic, covalent, metallic, and even large biological systems. The…
Josh Leeman, Yuhan Liu, Joseph Stiles, Scott Lee + 3 more
Materials discovery lays the foundation for many technological advancements. Predicting and discovering new materials are not simple tasks. We here outline some basic principles of solid-state chemistry, which might help to advance both, and discuss pitfalls and challenges in materials discovery. Using the recent work…
Alexander G. Squires, David O. Scanlon
Suppressing unfavourable short-range ordering in disordered rock salt lithium-ion cathode materials is seen as a key research goal on their route to commercialisation. In this study we use cluster-expansion-driven Monte Carlo simulations of a model 3d-transition metal disordered rock salt oxyfluoride system to…
Roshan Maharana
We study jammed near-crystalline materials composed of frictionless spheres in three dimensions. We analyze the fluctuations in positions and forces produced by small polydispersity in particle sizes. We generalize a recently developed perturbation expansion about the crystalline ordered state to three dimensional…
Ibraheem Alshareedah, Wade M. Borcherds, Samuel R. Cohen, Mina Farag + 5 more
We demonstrate that nascent versus aged condensates formed by prion-like low complexity domains (PLCDs) are distinct types of viscoelastic materials. Nascent PLCD condensates are terminally viscous Maxwell fluids whose viscoelastic moduli are governed by the strengths of aromatic stickers. Upon physical aging, PLCD…
Ran Niu, Sabrina Heidt, Ramsia Sreij, Riande I. Dekker + 2 more
'Maximilian Hofmann' 'Thomas Palberg'] Colloidal glasses formed from hard spheres, nearly hard spheres, ellipsoids and platelets or their attractive variants, have been studied in great detail. Complementing and constraining theoretical approaches and simulations, the many different types of model systems have…
Kasper Tolborg, Aron Walsh
Hybrid organic-inorganic materials show potential as flexible and Pb-free piezoelectric materials, but ferroelectric-to-paraelectric phase transitions are responsible for a loss of properties at increased temperatures. Here, we develop a model Hamiltonian from first-principles calculations for the archetypical hybrid…
Mohsen Sotoudeh, Sebastian Baumgart, Manuel Dillenz, Johannes Döhn + 4 more
Ion mobility in electrolytes and electrodes is an important performance parameter in electrochemical devices, particularly in batteries. In this review, we concentrate on the charge carrier mobility in crystalline battery materials where the diffusion basically corresponds to hopping processes between lattice sites.…
Antonio Deiana, Sergio Forcelloni, Alessandro Porrello, Andrea Giansanti
We propose a new, sequence-only, classification of intrinsically disordered human proteins which is based on two parameters: dr, the percentage of disordered residues, and Ld, the length of the longest disordered segment in the sequence. Depending on dr and Ld, we distinguish five variants: i) ordered proteins (ORDs)…
Authors not listed
The amorphous/crystalline (A/C) assembly in molecular solids has a direct bearing on their attributes and applications, including mechanical, pharmaceutical, electronic and photophysical. However, a precise understanding of the molecular features and interactions that govern such assemblies has rarely been realized.…
Monika Michaelis, Lorenzo Cupellini, Carl Mensch, Carole C. Perry + 2 more
The most advanced structure prediction methods are powerless in exploring the conformational ensemble of disordered peptides and proteins and for this reason the "protein folding problem" remains unsolved. We present a novel methodology that enables the accurate prediction of spectroscopic fingerprints (Circular…
Michał S Barski
Intrinsic structural disorder is a common property of many proteins, especially in eukaryotic and virus proteomes. The tendency of some proteins or protein regions to exist in a disordered state usually precludes their structural characterisation and renders them especially difficult for experimental handling after…
Alexander Miguel Monzon, Marco Necci, Federica Quaglia, Ian Walsh + 3 more
Intrinsically disordered protein regions are commonly defined from missing electron density in X-ray structures. Experimental evidence for long disorder regions (LDRs) of at least 30 residues was so far limited to a less than a thousand manually curated proteins. Here, we describe a comprehensive and large-scale…
Julia Marchetti, Alexander Miguel Monzon, Silvio C.E. Tosatto, Gustavo Parisi + 1 more
Inter-residue contacts determine the structural properties for each conformer in the ensembles describing the native state of proteins. Structural constraints during evolution could then provide biologically relevant information about the conformational ensembles and their relationship with protein function. Here, we…