Wettability and work of adhesion of water nanodroplet on (001) surface of cement paste

Mechanical and dynamical stability of major oxide constituents of Portland cement clinker: a density functional theory study

“…Many computational approaches have been and are being used to shed light on the rich physics of concrete at various scales: (i) the finite element method has been applied for a long time to study properties and processes occurring at the meso-scale. [1][2][3][4][5][6][7][8][9][10][11][12] More recently, atomic-scale theoretical approaches have emerged, which investigate the microscopic origin of multiple phenomena and can be classified into two categories; (ii) classical molecular mechanics (MM) or molecular dynamics (MD) methods based on explicitly parameterized force fields, [13][14][15][16][17][18][19][20][21] and (iii) quantum-mechanical methods based on the density functional theory (DFT). [22][23][24][25][26][27][28] Finally, in the last couple of years, we are witnessing a fast-growing interest in the application of (iv) artificial intelligence, in the form of machine and deep learning algorithms.…”