Calcium-silicate-hydrate (C-S-H) is the major binding phase responsible for strength and durability of cementitious materials. The cohesive properties of C-S-H are directly related to the intermolecular forces between its layers at the nanoscale. Here, we employ free energy perturbation theory (FEP) to calculate intermolecular forces between crystalline C-S-H layers solvated in aqueous medium a...

mp2 calculations with cc-pvtz basis set were used to analyze intermolecular interactions in f3cx···yli···nccn and f3cx···nccn···liy triads (x = cl, br; y = cn, nc) which are connected via halogen and lithium bonds. those complexes with the role of liy as halogen acceptor and lithium donor show cooperativity with energy values ranging between -1.97 and -2.92 kj mol-1. those complexes with simult...

We present here the phase diagram for one of the most popular water models, the four-point transferable intermolecular potential (TIP4P) model. We show that TIP4P model, does indeed provide a qualitatively correct description of the phase diagram of water. The melting line of the five-point transferable intermolecular potential (TIP5P) at low pressures is also presented.

Protein conformational transitions, which are essential for function, may be driven either by entropy or enthalpy when molecular systems comprising solute and solvent molecules are the focus[1, 2]. Revealing thermodynamic origin of a given molecular process is an important but difficult task, and general principles governing protein conformational distributions remain elusive. Here we demonstra...