相关论文: Theory for structure and bulk-modulus determinatio…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
To insight the relationships between the self-organizing structures of cells, such as the cell clusters, and the properties of biotissues is helpful in revealing the function and designing biomaterial. Traditional random foam model neglects…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
Solute segregation at grain boundaries (GBs) of polycrystals strongly impacts the mechanical properties of metals including strength, fracture, embrittlement, and corrosion. However, the complexity of GB structures and the large chemical…
One of the great challenges of modern science is to faithfully model, and understand, matter at a wide range of scales. Starting with atoms, the vastness of the space of possible configurations poses a formidable challenge to any simulation…
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
Using the density functional formalism we derive expression for the distortion free energy for systems with continuous broken symmetry and use it to derive expression for the elastic constants of smectic phases in which director is tilted…
We develop the elastically collective nonlinear Langevin equation theory of bulk relaxation of glass-forming liquids to investigate molecular mobility under compression conditions. The applied pressure restricts more molecular motion and…
The impact of confinement on self-assembly of particles interacting with short-range attraction and long-range repulsion (SALR) potential is studied for thermodynamic states corresponding to local ordering of clusters or layers in the bulk.…
We present a new method of analysing and quantifying velocity structure in star forming regions suitable for the rapidly increasing quantity and quality of stellar position-velocity data. The method can be applied to data in any number of…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
We study theoretically the bulk modulus (inverse of the compressibility) of a suspension of charged objects (macro-ions), making use of a cell model to account for the finite density of macro-ions. The diffuse layer of charged micro-species…
Hyperuniform materials, characterized by their suppressed density fluctuations and vanishing structure factors as the wave number approaches zero, represent a unique state of matter that straddles the boundary between order and randomness.…
Numerous exact relations exist that relate the effective elastic properties of composites to the elastic properties of their components. These relations can not only be used to determine the properties of certain composites, but also…
A definition of structural diversity, adapted from the biodiversity literature, is introduced to provide a general characterization of structures of condensed matter. Using the Favored Local Structure (FLS) lattice model as a testbed, the…
The constitutive characterization of the uniformity and homogeneity of binary elastic composites is presented in terms of a combination of the material groupoids of the individual constituents. The incorporation of these two groupoids…
In this thesis a new model for calculating the total energy of atomic and solid systems is presented. The model is used to study the properties of the Si(100) surface and dislocation dynamics in the diamond structure. For the Si(100)…
The paper gathers and unifies mechanical stability conditions for all symmetry classes of 3D and 2D materials under arbitrary load. The methodology is based on the spectral decomposition of the fourth-order stiffness tensors mapped to…
Despite the critical importance of the elastic properties of modern materials, there is not a singular model that can predict the modulus to an accuracy needed for industrial glass design. To address this problem, we propose an approach to…