Related papers: Thermodynamic perturbation theory for self-assembl…
The settling of colloidal particles with short-ranged attractions is investigated via highly resolved immersed boundary simulations. At modest volume fractions, we show that inter-colloid attractions lead to clustering that reduces the…
The theoretical description of the thermodynamics of water is challenged by the structural transition towards tetrahedral symmetry at ambient conditions. As perturbation theories typically assume a spherically symmetric reference fluid,…
We study the structural and thermodynamic properties of patchy particle liquids, with a special focus on the role of "color", i.e. specific interactions between individual patches. A possible experimental realization of such "chromatic"…
The point defect thermodynamics in a general family of binary compounds, including B2 compounds as a specific representative, are classified by way of two non-trivial energy parameters. The scheme is applied to published ab initio defect…
Associative polymers are a class of polymers containing attractive stickers that can reversibly bind to each other. Their fully-bonded state gives rise, in dilute conditions, to a fluid phase of so-called single-chain nanoparticles (SCNPs).…
The (T) and [T] perturbative corrections are derived for multicomponent coupled-cluster theory with single and double excitations (CCSD). Benchmarking shows that multicomponent CCSD methods that include the perturbative corrections are more…
There are many proteins or protein complexes which have multiple DNA binding domains. This allows them to bind to multiple points on a DNA molecule (or chromatin fibre) at the same time. There are also many proteins which have been found to…
Patchy colloidal model with three and four equivalent patches, confined in the attractive random porous media, undergo re-entrant gas-liquid phase separation with the possibility for the liquid phase density to approach zero. This unusual…
We develop a coupled-cluster theory for bosonic mixtures of binary species in external traps, providing a promising theoretical approach to demonstrate highly accurately the many-body physics of mixtures of Bose-Einstein condensates. The…
We investigate the phase behaviour of 2D mixtures of bi-functional and three-functional patchy particles and 3D mixtures of bi-functional and tetra-functional patchy particles by means of Monte Carlo simulations and Wertheim theory. We…
We present a mode-coupling theory (MCT) for the high-density dynamics of two-dimensional spherical active Brownian particles (ABP). The theory is based on the integration-through-transients (ITT) formalism and hence provides a starting…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
A partially miscible binary liquid mixture, composed of A and B particles, is considered theoretically under conditions for which a stable A-rich liquid phase is in thermal equilibrium with the vapor phase. The B-rich liquid is metastable.…
Motivated by recent experimental findings in chemical synthesis of colloidal particles, we draw an analogy between self-assembly processes occurring in biological systems (e.g. protein folding) and a new exciting possibility in the field of…
Charge-stabilized colloidal spheres dispersed in weak 1:1 electrolytes are supposed to repel each other. Consequently, experimental evidence for anomalous long-ranged like-charged attractions induced by geometric confinement inspired a…
An alternative way of utilizing the thermodynamic perturbation theory of Wertheim for the development of equations of state for associating fluid models is presented and detailed for water. The approach makes use of general features of the…
In this paper we obtain the first general multi-component solution to thermodynamic perturbation theory for the case that molecules can participate in cyclic double bonds. In contrast to previous authors, we do not restrict double bonding…
We investigate the structural and topological properties of hydrophobic homopolymer chains in aqueous solutions using molecular dynamics simulations and circuit topology (CT) analysis. By combining geometric observables, such as radius of…
We show that a two-dimensional (2D) spin-polarised Fermi gas immersed in a 3D Bose-Einstein condensate (BEC) constitutes a very promising system to realise a $p_x+ip_y$ superfluid. The fermions attract each other via an induced interaction…
We investigate bridging and aggregation of two colloidal particles in a near-critical binary mixture when the fluid far from the particles is outside the coexistence (CX) curve and is rich in the component disfavored by the colloid…