TY  - EJOU
AU  - Liu, Jie 
AU  - Zhang, Tao 
AU  - Sun, Shuyu 

TI  - The	Study	of	Shale	Energy:	Perspective	from	Molecular	Dynamics	(MD)
T2  - The International Conference on Computational \& Experimental Engineering and Sciences

PY  - 2023
VL  - 26
IS  - 3
SN  - 1933-2815

AB  - In	the	last	decades,	the	successful	development	of	hydrofracture has	paved	the	way	to	replace	conventional	
energy	with	shale	energy,	such	as	shale	oil	and	shale	gas.	However,	shale	energy	always	exists	in	very	tight	
rock,	which	has	extremely	low	porosity	and	permeability,	proposing	a	high	requirement	for	experimental	
facilities.	The	rise	of	molecular	dynamics	avoids	the	physical	limitation	handily,	and	it	can	provide	a	better	
understanding	at	 the	level	 of	mechanism.	 In	 our	 studies,	 the	MD	method	is	 used	 on	 the	adsorption	and	
transport	 behaviors	 of	 shale	 gas	 and	 oil	 in	 kerogen	 nanopores.	 Regarding	 the	 heterogeneous	 spatial	
distribution	of	shale	energy	in	 the	equilibrium	state,	 the	relevant	potential	of	 the	mean	 force	 (PMF)	and	
potential	 energy	 surface	 (PES)	 are	 presented	 to	 address	 the	 explanation	 of	 interactive	 mechanisms	
dominating	corresponding	behaviors,	such	as	the	interaction	between	the	light	and	heavy	components	in	
shale	oil,	and	the	competitive	adsorption	in	shale	gas	mixed	with	water	and	carbon	dioxide	molecules.	The	
dynamics	behaviors	are	analyzed	from	different aspects,	where	the	effect	of	branch	chains	of	kerogen	is	also	
taken	into	consideration.	The	results	show	that	the	adsorbed	layer	should	be	an	intermediate	state	between	
shale	fluid	and	shale	nanopores,	and	it	also	affects	a	lot	on	the	slip	effect	if	it	is still	regarded	as	the	fluid	
phase.	An	algorithm	is	developed	for	the	multi-scale	problems	from	the	MD	to	the	MC	methods.	The	shale	
fluid	always	presents	different	states	during	the	adsorption	and	transport	processes,	suggesting	that	these	
states	can	be	predicted	by	the	MC	method	as	long	as	the	accurate	probability	transition	matrix	is	identified.	
Our	 algorithm	 carries	 out	 this	 problem	 base	 on	 a	 simplified	 toy	 model	 and	 addresses	 the	 multi-scale	
simulations	from	the	special	and	temporal	coarsening	methods.
KW  - 

DO  - 10.32604/icces.2023.09058